4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide

C19H28N4O3 — CID 110813314

IUPAC4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)CNC(=O)c2ccccc2)CC1
InChIInChI=1S/C19H28N4O3/c1-19(2,3)21-18(26)23-11-7-10-22(12-13-23)16(24)14-20-17(25)15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyLZKRBGMRFQWHJG-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.46
Rot. Bonds3

About 4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide

4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide (PubChem CID 110813314) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
PubChem CID110813314
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)CNC(=O)c2ccccc2)CC1
InChIInChI=1S/C19H28N4O3/c1-19(2,3)21-18(26)23-11-7-10-22(12-13-23)16(24)14-20-17(25)15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyLZKRBGMRFQWHJG-UHFFFAOYSA-N
XLogP1.46
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108543980
N-[2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-oxoethyl]benzamide
CID 110810039
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2560876
N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 35615572
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 29263072
N-[2-oxo-2-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 134711635
N-[2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110807089
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 110801022
N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108544969
N-[2-oxo-2-(4-propylsulfonyl-1,4-diazepan-1-yl)ethyl]benzamide
CID 110810200
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
N-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 38480247

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide (CID 110813314) is 4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(C(=O)CNC(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The InChIKey is LZKRBGMRFQWHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-19(2,3)21-18(26)23-11-7-10-22(12-13-23)16(24)14-20-17(25)15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,20,25)(H,21,26).
What are the key properties of 4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).