(1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen

C27H38N2O2 — CID 178035975

IUPAC(1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen
SMILESC=C(C)[C@H](NCc1ccccc1OC)[C@@H](NCC1=C(OC)CCC=C1)c1ccccc1.[H][H].[H][H]
InChIInChI=1S/C27H34N2O2.2H2/c1-20(2)26(28-18-22-14-8-10-16-24(22)30-3)27(21-12-6-5-7-13-21)29-19-23-15-9-11-17-25(23)31-4;;/h5-10,12-16,26-29H,1,11,17-19H2,2-4H3;2*1H/t26-,27-;;/m0../s1
InChIKeyXBXQGSJTWKNQQF-OKOKNOAKSA-N
MW422.61 g/mol
LogP5.80
Rot. Bonds11

About (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen

(1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen (PubChem CID 178035975) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen.

Molecular Properties

Compound Name(1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen
PubChem CID178035975
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name(1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen
SMILESC=C(C)[C@H](NCc1ccccc1OC)[C@@H](NCC1=C(OC)CCC=C1)c1ccccc1.[H][H].[H][H]
InChIInChI=1S/C27H34N2O2.2H2/c1-20(2)26(28-18-22-14-8-10-16-24(22)30-3)27(21-12-6-5-7-13-21)29-19-23-15-9-11-17-25(23)31-4;;/h5-10,12-16,26-29H,1,11,17-19H2,2-4H3;2*1H/t26-,27-;;/m0../s1
InChIKeyXBXQGSJTWKNQQF-OKOKNOAKSA-N
XLogP5.80
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen with MolForge

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Related Compounds

(1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine
CID 178035954
(1R,2S)-2-[(2-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 54310024
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-1-phenylethanamine
CID 61227088
N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 11458027
3-amino-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 24698834
(1R,2S)-1-N-cyclohexyl-2-N-[(2-methoxyphenyl)methyl]-1-phenylpropane-1,2-diamine
CID 15285881
1-N-cyclohexyl-2-N-[(2-methoxyphenyl)methyl]-1-phenylpropane-1,2-diamine
CID 22405942
methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
CID 99791945
ethyl 2-[(2-methoxyphenyl)methylamino]-2-phenylacetate
CID 91380200
(1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine
CID 59051313
4-[(2-methoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511898
2-diphenylphosphanyl-2-[(2-methoxyphenyl)methylamino]acetic acid
CID 132557514

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen?
The IUPAC name of (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen (CID 178035975) is (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen.
What is the SMILES notation for (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen?
The canonical SMILES for (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen is C=C(C)[C@H](NCc1ccccc1OC)[C@@H](NCC1=C(OC)CCC=C1)c1ccccc1.[H][H].[H][H].
What is the InChIKey of (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen?
The InChIKey is XBXQGSJTWKNQQF-OKOKNOAKSA-N. The full InChI is InChI=1S/C27H34N2O2.2H2/c1-20(2)26(28-18-22-14-8-10-16-24(22)30-3)27(21-12-6-5-7-13-21)29-19-23-15-9-11-17-25(23)31-4;;/h5-10,12-16,26-29H,1,11,17-19H2,2-4H3;2*1H/t26-,27-;;/m0../s1.
What are the key properties of (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen?
(1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen has a molecular weight of 422.61 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-N-[(2-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-N-[(2-methoxyphenyl)methyl]-3-methyl-1-phenylbut-3-ene-1,2-diamine;molecular hydrogen is sourced from PubChem (CID 178035975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).