1-[4-(azepan-4-ylamino)phenyl]-3-methylurea

C14H22N4O — CID 103981461

IUPAC1-[4-(azepan-4-ylamino)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(NC2CCCNCC2)cc1
InChIInChI=1S/C14H22N4O/c1-15-14(19)18-13-6-4-12(5-7-13)17-11-3-2-9-16-10-8-11/h4-7,11,16-17H,2-3,8-10H2,1H3,(H2,15,18,19)
InChIKeyNLXYFDRZKUYDRJ-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.99
Rot. Bonds3

About 1-[4-(azepan-4-ylamino)phenyl]-3-methylurea

1-[4-(azepan-4-ylamino)phenyl]-3-methylurea (PubChem CID 103981461) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[4-(azepan-4-ylamino)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(azepan-4-ylamino)phenyl]-3-methylurea
PubChem CID103981461
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[4-(azepan-4-ylamino)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(NC2CCCNCC2)cc1
InChIInChI=1S/C14H22N4O/c1-15-14(19)18-13-6-4-12(5-7-13)17-11-3-2-9-16-10-8-11/h4-7,11,16-17H,2-3,8-10H2,1H3,(H2,15,18,19)
InChIKeyNLXYFDRZKUYDRJ-UHFFFAOYSA-N
XLogP1.99
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[4-[(1-methylpiperidin-4-yl)amino]phenyl]urea
CID 43744340
1-methyl-3-[4-[(3-methylcyclopentyl)amino]phenyl]urea
CID 64501930
N-[4-(azepan-4-ylamino)phenyl]ethanesulfonamide
CID 103981671
1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107172652
1-[4-[(3-aminocyclobutyl)amino]phenyl]-3-methylurea
CID 80560889
1-cyclohexyl-3-[4-(cyclohexylamino)phenyl]urea
CID 112980754
N-(4-butan-2-ylphenyl)azepan-4-amine
CID 103981065
1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea
CID 107172624
tert-butyl N-[5-(azepan-4-ylamino)-2-pyridinyl]carbamate
CID 86775642
4-(azepan-4-ylamino)-2-methoxybenzamide
CID 23068034
5-(azepan-4-ylamino)benzene-1,3-dicarboxamide
CID 103980762
N-methyl-4-(pyrrolidin-3-ylamino)benzamide
CID 79723972

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-4-ylamino)phenyl]-3-methylurea?
The IUPAC name of 1-[4-(azepan-4-ylamino)phenyl]-3-methylurea (CID 103981461) is 1-[4-(azepan-4-ylamino)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-(azepan-4-ylamino)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-(azepan-4-ylamino)phenyl]-3-methylurea is CNC(=O)Nc1ccc(NC2CCCNCC2)cc1.
What is the InChIKey of 1-[4-(azepan-4-ylamino)phenyl]-3-methylurea?
The InChIKey is NLXYFDRZKUYDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-15-14(19)18-13-6-4-12(5-7-13)17-11-3-2-9-16-10-8-11/h4-7,11,16-17H,2-3,8-10H2,1H3,(H2,15,18,19).
What are the key properties of 1-[4-(azepan-4-ylamino)phenyl]-3-methylurea?
1-[4-(azepan-4-ylamino)phenyl]-3-methylurea has a molecular weight of 262.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-4-ylamino)phenyl]-3-methylurea is sourced from PubChem (CID 103981461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).