3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

C23H28F2N6O — CID 123292643

IUPAC3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESNCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(Nc2cccc(F)c2)CC1
InChIInChI=1S/C23H28F2N6O/c24-15-4-6-17(7-5-15)31-21(27)20(22(28)32)13-29-23(14-26)10-8-18(9-11-23)30-19-3-1-2-16(25)12-19/h1-7,12-13,18,20,30H,8-11,14,26H2,(H2,27,31)(H2,28,32)/b29-13+
InChIKeyOABQOJNCDQZUBR-VFLNYLIXSA-N
MW442.51 g/mol
LogP2.88
Rot. Bonds8

About 3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide

3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (PubChem CID 123292643) has the molecular formula C23H28F2N6O and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
PubChem CID123292643
Molecular FormulaC23H28F2N6O
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
SMILESNCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(Nc2cccc(F)c2)CC1
InChIInChI=1S/C23H28F2N6O/c24-15-4-6-17(7-5-15)31-21(27)20(22(28)32)13-29-23(14-26)10-8-18(9-11-23)30-19-3-1-2-16(25)12-19/h1-7,12-13,18,20,30H,8-11,14,26H2,(H2,27,31)(H2,28,32)/b29-13+
InChIKeyOABQOJNCDQZUBR-VFLNYLIXSA-N
XLogP2.88
TPSA131.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide
CID 137307737
(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307676
1-(2-aminoethyl)-N-(3-fluorophenyl)piperidin-4-amine
CID 117027556
2-methylpropyl 4-(3-fluoroanilino)piperidine-1-carboxylate
CID 68797431
N-(3-fluorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43762199
N-(3,3-difluorocyclohexyl)-3-fluoroaniline
CID 170406630
N-cyclopropyl-3-[(4-fluoroanilino)methyl]aniline
CID 68803252
N-[(1R)-3,3-difluorocyclohexyl]-3-fluoroaniline
CID 175966834
3-[(3,3-dimethylcyclopentyl)amino]benzamide
CID 80693382
2-(3-fluoroanilino)-3-hydroxypropanamide
CID 104711180
3-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzamide
CID 28650668
1-[1-(aminomethyl)cyclopentyl]-3-(3-fluorophenyl)urea
CID 63767680

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide (CID 123292643) is 3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is NCC1(/N=C/C(C(N)=O)/C(N)=N/c2ccc(F)cc2)CCC(Nc2cccc(F)c2)CC1.
What is the InChIKey of 3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
The InChIKey is OABQOJNCDQZUBR-VFLNYLIXSA-N. The full InChI is InChI=1S/C23H28F2N6O/c24-15-4-6-17(7-5-15)31-21(27)20(22(28)32)13-29-23(14-26)10-8-18(9-11-23)30-19-3-1-2-16(25)12-19/h1-7,12-13,18,20,30H,8-11,14,26H2,(H2,27,31)(H2,28,32)/b29-13+.
What are the key properties of 3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide?
3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide has a molecular weight of 442.51 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide is sourced from PubChem (CID 123292643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).