(3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane

C38H50F2N4O3 — CID 142872394

IUPAC(3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane
SMILESCCC.CCCNC(=O)c1cc(C)cc(C=O)c1.[H]/N=C(\C=C/C=C)c1cccc(CNCC(OC)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C23H27F2N3O.C12H15NO2.C3H8/c1-3-4-8-21(26)18-7-5-6-16(9-18)14-28-15-23(29-2)22(27)12-17-10-19(24)13-20(25)11-17;1-3-4-13-12(15)11-6-9(2)5-10(7-11)8-14;1-3-2/h3-11,13,22-23,26,28H,1,12,14-15,27H2,2H3;5-8H,3-4H2,1-2H3,(H,13,15);3H2,1-2H3/b8-4-,26-21+;;/t22-,23?;;/m0../s1
InChIKeyXCVWNBULZIVOPQ-IGKGOHEXSA-N
MW648.84 g/mol
LogP7.11
Rot. Bonds15

About (3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane

(3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane (PubChem CID 142872394) has the molecular formula C38H50F2N4O3 and a molecular weight of 648.84 g/mol. Its IUPAC name is (3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane.

Molecular Properties

Compound Name(3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane
PubChem CID142872394
Molecular FormulaC38H50F2N4O3
Molecular Weight648.84 g/mol
Exact Mass648.39
IUPAC Name(3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane
SMILESCCC.CCCNC(=O)c1cc(C)cc(C=O)c1.[H]/N=C(\C=C/C=C)c1cccc(CNCC(OC)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C23H27F2N3O.C12H15NO2.C3H8/c1-3-4-8-21(26)18-7-5-6-16(9-18)14-28-15-23(29-2)22(27)12-17-10-19(24)13-20(25)11-17;1-3-4-13-12(15)11-6-9(2)5-10(7-11)8-14;1-3-2/h3-11,13,22-23,26,28H,1,12,14-15,27H2,2H3;5-8H,3-4H2,1-2H3,(H,13,15);3H2,1-2H3/b8-4-,26-21+;;/t22-,23?;;/m0../s1
InChIKeyXCVWNBULZIVOPQ-IGKGOHEXSA-N
XLogP7.11
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

acetylene;(2R,3S)-4-(3,5-difluorophenyl)-2-ethoxy-1-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,3-diamine;3,5-dimethylbenzaldehyde;propane;N-propylacetamide
CID 142872181
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
CID 69321822
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322961
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322963
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dibutylcarbamoyl)-5-methylbenzoate
CID 69323734
[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 10031386
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate
CID 10371254
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066651
[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323612

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane?
The IUPAC name of (3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane (CID 142872394) is (3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane.
What is the SMILES notation for (3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane?
The canonical SMILES for (3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane is CCC.CCCNC(=O)c1cc(C)cc(C=O)c1.[H]/N=C(\C=C/C=C)c1cccc(CNCC(OC)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of (3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane?
The InChIKey is XCVWNBULZIVOPQ-IGKGOHEXSA-N. The full InChI is InChI=1S/C23H27F2N3O.C12H15NO2.C3H8/c1-3-4-8-21(26)18-7-5-6-16(9-18)14-28-15-23(29-2)22(27)12-17-10-19(24)13-20(25)11-17;1-3-4-13-12(15)11-6-9(2)5-10(7-11)8-14;1-3-2/h3-11,13,22-23,26,28H,1,12,14-15,27H2,2H3;5-8H,3-4H2,1-2H3,(H,13,15);3H2,1-2H3/b8-4-,26-21+;;/t22-,23?;;/m0../s1.
What are the key properties of (3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane?
(3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane has a molecular weight of 648.84 g/mol, XLogP of 7.11, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,5-difluorophenyl)-2-methoxy-1-N-[[3-[(2Z)-penta-2,4-dienimidoyl]phenyl]methyl]butane-1,3-diamine;3-formyl-5-methyl-N-propylbenzamide;propane is sourced from PubChem (CID 142872394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).