N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide

C17H23Cl2N3O2 — CID 110811531

IUPACN-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H23Cl2N3O2/c1-17(2,3)20-16(24)22-8-4-7-21(9-10-22)15(23)12-5-6-13(18)14(19)11-12/h5-6,11H,4,7-10H2,1-3H3,(H,20,24)
InChIKeyYPMSRQVCCNVBCM-UHFFFAOYSA-N
MW372.30 g/mol
LogP3.65
Rot. Bonds1

About N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide

N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 110811531) has the molecular formula C17H23Cl2N3O2 and a molecular weight of 372.30 g/mol. Its IUPAC name is N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID110811531
Molecular FormulaC17H23Cl2N3O2
Molecular Weight372.30 g/mol
Exact Mass371.12
IUPAC NameN-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H23Cl2N3O2/c1-17(2,3)20-16(24)22-8-4-7-21(9-10-22)15(23)12-5-6-13(18)14(19)11-12/h5-6,11H,4,7-10H2,1-3H3,(H,20,24)
InChIKeyYPMSRQVCCNVBCM-UHFFFAOYSA-N
XLogP3.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-acetamidobenzoyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813341
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811477
4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813680
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813577
(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543920
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
4-(3-chloro-4-fluorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813653
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543906

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide (CID 110811531) is N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YPMSRQVCCNVBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O2/c1-17(2,3)20-16(24)22-8-4-7-21(9-10-22)15(23)12-5-6-13(18)14(19)11-12/h5-6,11H,4,7-10H2,1-3H3,(H,20,24).
What are the key properties of N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 372.30 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).