4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide

C18H28N4O2 — CID 91660697

IUPAC4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCCN(C(=O)N1CCCN(C(=O)c2cccc(N)c2)CC1)C(C)C
InChIInChI=1S/C18H28N4O2/c1-4-22(14(2)3)18(24)21-10-6-9-20(11-12-21)17(23)15-7-5-8-16(19)13-15/h5,7-8,13-14H,4,6,9-12,19H2,1-3H3
InChIKeySKXYUSCWIHISBB-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.27
Rot. Bonds3

About 4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 91660697) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID91660697
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCCN(C(=O)N1CCCN(C(=O)c2cccc(N)c2)CC1)C(C)C
InChIInChI=1S/C18H28N4O2/c1-4-22(14(2)3)18(24)21-10-6-9-20(11-12-21)17(23)15-7-5-8-16(19)13-15/h5,7-8,13-14H,4,6,9-12,19H2,1-3H3
InChIKeySKXYUSCWIHISBB-UHFFFAOYSA-N
XLogP2.27
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
N-ethyl-N-propan-2-yl-4-(pyridine-3-carbonyl)piperazine-1-carboxamide
CID 75507541
3-amino-N-ethyl-N-propan-2-ylbenzamide;hydrochloride
CID 119705659
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 119708838
(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844309
5-amino-N,N-diethyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42671655
(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661
2-[1-(3-aminobenzoyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 119735039
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 91660697) is 4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide is CCN(C(=O)N1CCCN(C(=O)c2cccc(N)c2)CC1)C(C)C.
What is the InChIKey of 4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is SKXYUSCWIHISBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-4-22(14(2)3)18(24)21-10-6-9-20(11-12-21)17(23)15-7-5-8-16(19)13-15/h5,7-8,13-14H,4,6,9-12,19H2,1-3H3.
What are the key properties of 4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91660697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).