N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide

C14H19Cl2N3O2 — CID 63310216

IUPACN-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C14H19Cl2N3O2/c15-12-3-2-11(10-13(12)16)17-14(21)19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9H2,(H,17,21)
InChIKeyRPRVDIWNKOVCRB-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.53
Rot. Bonds3

About N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide

N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide (PubChem CID 63310216) has the molecular formula C14H19Cl2N3O2 and a molecular weight of 332.23 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
PubChem CID63310216
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.23 g/mol
Exact Mass331.09
IUPAC NameN-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C14H19Cl2N3O2/c15-12-3-2-11(10-13(12)16)17-14(21)19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9H2,(H,17,21)
InChIKeyRPRVDIWNKOVCRB-UHFFFAOYSA-N
XLogP2.53
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 60971116
3-benzyl-N-(3,4-dichlorophenyl)-1,3-diazinane-1-carboxamide
CID 5043777
N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 3030092
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]benzoic acid
CID 61202930
N-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 62356957
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
N-(3,4-dichlorophenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561850
N-(3,5-dihydroxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108895469
N-(3,4-dichlorophenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184514
N-[4-(aminomethyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 43592283
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide (CID 63310216) is N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN(CCO)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is RPRVDIWNKOVCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2/c15-12-3-2-11(10-13(12)16)17-14(21)19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9H2,(H,17,21).
What are the key properties of N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide?
N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 332.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 63310216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).