N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide

C32H46N6O2 — CID 20755713

IUPACN-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide
SMILESN/C(=N\CC1CCCC(CNC(=O)C(Cc2ccccc2)c2ccccc2)C1)NC(=O)NCCN1CCCCC1
InChIInChI=1S/C32H46N6O2/c33-31(37-32(40)34-17-20-38-18-8-3-9-19-38)36-24-27-14-10-13-26(21-27)23-35-30(39)29(28-15-6-2-7-16-28)22-25-11-4-1-5-12-25/h1-2,4-7,11-12,15-16,26-27,29H,3,8-10,13-14,17-24H2,(H,35,39)(H4,33,34,36,37,40)
InChIKeyHPQKMYAESACKHV-UHFFFAOYSA-N
MW546.76 g/mol
LogP4.04
Rot. Bonds11

About N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide

N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide (PubChem CID 20755713) has the molecular formula C32H46N6O2 and a molecular weight of 546.76 g/mol. Its IUPAC name is N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide
PubChem CID20755713
Molecular FormulaC32H46N6O2
Molecular Weight546.76 g/mol
Exact Mass546.37
IUPAC NameN-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide
SMILESN/C(=N\CC1CCCC(CNC(=O)C(Cc2ccccc2)c2ccccc2)C1)NC(=O)NCCN1CCCCC1
InChIInChI=1S/C32H46N6O2/c33-31(37-32(40)34-17-20-38-18-8-3-9-19-38)36-24-27-14-10-13-26(21-27)23-35-30(39)29(28-15-6-2-7-16-28)22-25-11-4-1-5-12-25/h1-2,4-7,11-12,15-16,26-27,29H,3,8-10,13-14,17-24H2,(H,35,39)(H4,33,34,36,37,40)
InChIKeyHPQKMYAESACKHV-UHFFFAOYSA-N
XLogP4.04
TPSA111.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide with MolForge

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Related Compounds

ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate
CID 20755746
(2S)-3-(4-hydroxyphenyl)-2-phenyl-N-(2-piperidin-1-ylethyl)propanamide
CID 97445107
3-amino-2-phenyl-N-(2-piperidin-1-ylethyl)propanamide
CID 62878557
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine
CID 111807968
2-(cyclobutylmethyl)-1-(2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119117526
3-amino-N-[(1-methylpiperidin-3-yl)methyl]-2-phenylpropanamide
CID 62877335
2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 110355487
(2R)-2-amino-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpropanamide
CID 78984703
2-hydroxy-2-phenyl-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]acetamide
CID 142855670
(2S)-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 98848393
2-phenyl-N'-(2-piperidin-1-ylethyl)-3-[2-(2-pyrrolidin-1-ylethyl)phenyl]butanediamide
CID 91391811
1-(cyclobutylmethyl)-2-(2-hydroxy-3-phenylpropyl)guanidine
CID 111099830

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide?
The IUPAC name of N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide (CID 20755713) is N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide.
What is the SMILES notation for N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide?
The canonical SMILES for N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide is N/C(=N\CC1CCCC(CNC(=O)C(Cc2ccccc2)c2ccccc2)C1)NC(=O)NCCN1CCCCC1.
What is the InChIKey of N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide?
The InChIKey is HPQKMYAESACKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O2/c33-31(37-32(40)34-17-20-38-18-8-3-9-19-38)36-24-27-14-10-13-26(21-27)23-35-30(39)29(28-15-6-2-7-16-28)22-25-11-4-1-5-12-25/h1-2,4-7,11-12,15-16,26-27,29H,3,8-10,13-14,17-24H2,(H,35,39)(H4,33,34,36,37,40).
What are the key properties of N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide?
N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide has a molecular weight of 546.76 g/mol, XLogP of 4.04, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide is sourced from PubChem (CID 20755713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).