4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide

C14H20ClN3O2 — CID 111116518

IUPAC4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(CC(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H20ClN3O2/c15-12-4-2-11(3-5-12)13(19)10-17-6-1-7-18(9-8-17)14(16)20/h2-5,13,19H,1,6-10H2,(H2,16,20)
InChIKeyAORUZNFOZWXMEE-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.46
Rot. Bonds3

About 4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide

4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide (PubChem CID 111116518) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide
PubChem CID111116518
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(CC(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H20ClN3O2/c15-12-4-2-11(3-5-12)13(19)10-17-6-1-7-18(9-8-17)14(16)20/h2-5,13,19H,1,6-10H2,(H2,16,20)
InChIKeyAORUZNFOZWXMEE-UHFFFAOYSA-N
XLogP1.46
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 11066955
[4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-cyclopentylmethanone
CID 36882205
azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
CID 46536157
1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
CID 95285863
(1S)-1-(4-chlorophenyl)-2-(4-propylpiperazin-1-yl)ethanol
CID 95299218
[4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46445280
4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 91648682
1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 82215837
1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 134018579
4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide
CID 126777266
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanol
CID 69054072
4-[4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 110884687

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide (CID 111116518) is 4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide is NC(=O)N1CCCN(CC(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is AORUZNFOZWXMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c15-12-4-2-11(3-5-12)13(19)10-17-6-1-7-18(9-8-17)14(16)20/h2-5,13,19H,1,6-10H2,(H2,16,20).
What are the key properties of 4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide?
4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 297.79 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-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 111116518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).