4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide

C17H27N3O — CID 91648682

IUPAC4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)c1ccc(CCN2CCCN(C(N)=O)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-14(2)16-6-4-15(5-7-16)8-11-19-9-3-10-20(13-12-19)17(18)21/h4-7,14H,3,8-13H2,1-2H3,(H2,18,21)
InChIKeyPPWNIOKRDGSJRS-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.44
Rot. Bonds4

About 4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide

4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 91648682) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID91648682
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)c1ccc(CCN2CCCN(C(N)=O)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-14(2)16-6-4-15(5-7-16)8-11-19-9-3-10-20(13-12-19)17(18)21/h4-7,14H,3,8-13H2,1-2H3,(H2,18,21)
InChIKeyPPWNIOKRDGSJRS-UHFFFAOYSA-N
XLogP2.44
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 75524212
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 63394284
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321
ethane;1-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine
CID 153405634
4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide
CID 111116518
4-methyl-1-[2-(4-propan-2-ylphenyl)ethyl]piperidin-4-amine
CID 82301970
1-[2-(4-propan-2-ylphenyl)ethyl]azetidine-3-carboxylic acid
CID 122046852
methyl 2-hydroxy-2-[4-(2-piperidin-1-ylethyl)phenyl]acetate
CID 117444428
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
4-(3-phenylpropyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110107
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide (CID 91648682) is 4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide is CC(C)c1ccc(CCN2CCCN(C(N)=O)CC2)cc1.
What is the InChIKey of 4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is PPWNIOKRDGSJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(2)16-6-4-15(5-7-16)8-11-19-9-3-10-20(13-12-19)17(18)21/h4-7,14H,3,8-13H2,1-2H3,(H2,18,21).
What are the key properties of 4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 289.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91648682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).