1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride

C21H35Cl2N3O — CID 119867290

IUPAC1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1(C(=O)NCc2ccc(CN3CCCCCC3)cc2)CCCCC1
InChIInChI=1S/C21H33N3O.2ClH/c22-21(12-4-3-5-13-21)20(25)23-16-18-8-10-19(11-9-18)17-24-14-6-1-2-7-15-24;;/h8-11H,1-7,12-17,22H2,(H,23,25);2*1H
InChIKeyPNENYWHFNULQLJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.18
Rot. Bonds5

About 1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride

1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 119867290) has the molecular formula C21H35Cl2N3O and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
PubChem CID119867290
Molecular FormulaC21H35Cl2N3O
Molecular Weight416.44 g/mol
Exact Mass415.22
IUPAC Name1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1(C(=O)NCc2ccc(CN3CCCCCC3)cc2)CCCCC1
InChIInChI=1S/C21H33N3O.2ClH/c22-21(12-4-3-5-13-21)20(25)23-16-18-8-10-19(11-9-18)17-24-14-6-1-2-7-15-24;;/h8-11H,1-7,12-17,22H2,(H,23,25);2*1H
InChIKeyPNENYWHFNULQLJ-UHFFFAOYSA-N
XLogP4.18
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119835798
1-amino-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclohexane-1-carboxamide
CID 119845495
1-amino-N-[(4-chlorophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119261680
1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119274102
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
N-[(4-acetamidophenyl)methyl]-1-aminocyclohexane-1-carboxamide;hydrochloride
CID 119277261
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119867300
4-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119836245
1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119694800
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]-N-methylbenzamide;hydrochloride
CID 119283610
2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 51213391
(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119836236

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of 1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride (CID 119867290) is 1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for 1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride is Cl.Cl.NC1(C(=O)NCc2ccc(CN3CCCCCC3)cc2)CCCCC1.
What is the InChIKey of 1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is PNENYWHFNULQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2ClH/c22-21(12-4-3-5-13-21)20(25)23-16-18-8-10-19(11-9-18)17-24-14-6-1-2-7-15-24;;/h8-11H,1-7,12-17,22H2,(H,23,25);2*1H.
What are the key properties of 1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 416.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119867290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).