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

C18H31Cl2N3O — CID 119867300

IUPAC4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
SMILESCl.Cl.NCCCC(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C18H29N3O.2ClH/c19-11-5-6-18(22)20-14-16-7-9-17(10-8-16)15-21-12-3-1-2-4-13-21;;/h7-10H,1-6,11-15,19H2,(H,20,22);2*1H
InChIKeyOQAJTNNCGMIXEH-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.26
Rot. Bonds7

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

4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride (PubChem CID 119867300) has the molecular formula C18H31Cl2N3O and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
PubChem CID119867300
Molecular FormulaC18H31Cl2N3O
Molecular Weight376.37 g/mol
Exact Mass375.18
IUPAC Name4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
SMILESCl.Cl.NCCCC(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C18H29N3O.2ClH/c19-11-5-6-18(22)20-14-16-7-9-17(10-8-16)15-21-12-3-1-2-4-13-21;;/h7-10H,1-6,11-15,19H2,(H,20,22);2*1H
InChIKeyOQAJTNNCGMIXEH-UHFFFAOYSA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
7-amino-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]heptanamide;dihydrochloride
CID 119845060
N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]cyclopropanecarboxamide
CID 39994439
2,2-dimethyl-N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]propanamide
CID 32758147
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 18284230
N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylpropanamide
CID 110688285
4-amino-3-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120594872
3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide
CID 119867293
7-amino-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]heptanamide;hydrochloride
CID 119690920
7-amino-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]heptanamide;dihydrochloride
CID 119845230

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The IUPAC name of 4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride (CID 119867300) is 4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for 4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The canonical SMILES for 4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride is Cl.Cl.NCCCC(=O)NCc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The InChIKey is OQAJTNNCGMIXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.2ClH/c19-11-5-6-18(22)20-14-16-7-9-17(10-8-16)15-21-12-3-1-2-4-13-21;;/h7-10H,1-6,11-15,19H2,(H,20,22);2*1H.
What are the key properties of 4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride has a molecular weight of 376.37 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119867300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).