5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride

C21H29Cl2N3O — CID 120645609

IUPAC5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)Nc1ccc(CN2CCCCCC2)cc1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-16-6-9-18(22)14-20(16)21(25)23-19-10-7-17(8-11-19)15-24-12-4-2-3-5-13-24;;/h6-11,14H,2-5,12-13,15,22H2,1H3,(H,23,25);2*1H
InChIKeyPOOQHISRDWRICZ-UHFFFAOYSA-N
MW410.39 g/mol
LogP5.05
Rot. Bonds4

About 5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride

5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride (PubChem CID 120645609) has the molecular formula C21H29Cl2N3O and a molecular weight of 410.39 g/mol. Its IUPAC name is 5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride.

Molecular Properties

Compound Name5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride
PubChem CID120645609
Molecular FormulaC21H29Cl2N3O
Molecular Weight410.39 g/mol
Exact Mass409.17
IUPAC Name5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)Nc1ccc(CN2CCCCCC2)cc1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-16-6-9-18(22)14-20(16)21(25)23-19-10-7-17(8-11-19)15-24-12-4-2-3-5-13-24;;/h6-11,14H,2-5,12-13,15,22H2,1H3,(H,23,25);2*1H
InChIKeyPOOQHISRDWRICZ-UHFFFAOYSA-N
XLogP5.05
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 120647871
5-amino-2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 120641536
N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride
CID 120628975
5-amino-2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide;hydrochloride
CID 120616618
5-amino-2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 120647867
4-amino-2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide;dihydrochloride
CID 119852975
1,3-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 19474862
5-amino-2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 120640346
5-amino-N-(4-ethylphenyl)-2-piperidin-1-ylbenzamide
CID 118569665
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
5-amino-2-methyl-N-[3-(2-oxopiperidin-1-yl)phenyl]benzamide;hydrochloride
CID 120622525

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride?
The IUPAC name of 5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride (CID 120645609) is 5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride.
What is the SMILES notation for 5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride?
The canonical SMILES for 5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride is Cc1ccc(N)cc1C(=O)Nc1ccc(CN2CCCCCC2)cc1.Cl.Cl.
What is the InChIKey of 5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride?
The InChIKey is POOQHISRDWRICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.2ClH/c1-16-6-9-18(22)14-20(16)21(25)23-19-10-7-17(8-11-19)15-24-12-4-2-3-5-13-24;;/h6-11,14H,2-5,12-13,15,22H2,1H3,(H,23,25);2*1H.
What are the key properties of 5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride?
5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride has a molecular weight of 410.39 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride is sourced from PubChem (CID 120645609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).