N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide

C21H26N4O2 — CID 119310690

IUPACN-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide
SMILESNCc1ccc(C(=O)Nc2ccc(NC(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H26N4O2/c22-15-16-5-7-17(8-6-16)20(26)23-18-9-11-19(12-10-18)24-21(27)25-13-3-1-2-4-14-25/h5-12H,1-4,13-15,22H2,(H,23,26)(H,24,27)
InChIKeyJEVCSKPQAYYVTP-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.81
Rot. Bonds4

About N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide

N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide (PubChem CID 119310690) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide
PubChem CID119310690
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide
SMILESNCc1ccc(C(=O)Nc2ccc(NC(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H26N4O2/c22-15-16-5-7-17(8-6-16)20(26)23-18-9-11-19(12-10-18)24-21(27)25-13-3-1-2-4-14-25/h5-12H,1-4,13-15,22H2,(H,23,26)(H,24,27)
InChIKeyJEVCSKPQAYYVTP-UHFFFAOYSA-N
XLogP3.81
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[3-(aminomethyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxamide
CID 174909845
4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-[4-(2-hydroxyethyl)phenyl]azepane-1-carboxamide
CID 79152025
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide
CID 79152198
N-[4-(aminomethyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 43133019
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
N-[4-(aminomethyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 43592283
N-[4-(aminomethyl)phenyl]-3,4-dihydroxypyrrolidine-1-carboxamide
CID 106670528
N-[4-[(4-ethylphenyl)carbamoyl]phenyl]morpholine-4-carboxamide
CID 110178513
1-N-[4-(aminomethyl)phenyl]-4-N-methylpiperidine-1,4-dicarboxamide
CID 61440098

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide (CID 119310690) is N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide is NCc1ccc(C(=O)Nc2ccc(NC(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide?
The InChIKey is JEVCSKPQAYYVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c22-15-16-5-7-17(8-6-16)20(26)23-18-9-11-19(12-10-18)24-21(27)25-13-3-1-2-4-14-25/h5-12H,1-4,13-15,22H2,(H,23,26)(H,24,27).
What are the key properties of N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide?
N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 119310690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).