1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea

C14H16ClN3O — CID 116658808

IUPAC1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea
SMILESNCC#Cc1cc(NC(=O)NC2CCC2)ccc1Cl
InChIInChI=1S/C14H16ClN3O/c15-13-7-6-12(9-10(13)3-2-8-16)18-14(19)17-11-4-1-5-11/h6-7,9,11H,1,4-5,8,16H2,(H2,17,18,19)
InChIKeyQBUIINMQQVZZNX-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.32
Rot. Bonds2

About 1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea

1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea (PubChem CID 116658808) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea
PubChem CID116658808
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea
SMILESNCC#Cc1cc(NC(=O)NC2CCC2)ccc1Cl
InChIInChI=1S/C14H16ClN3O/c15-13-7-6-12(9-10(13)3-2-8-16)18-14(19)17-11-4-1-5-11/h6-7,9,11H,1,4-5,8,16H2,(H2,17,18,19)
InChIKeyQBUIINMQQVZZNX-UHFFFAOYSA-N
XLogP2.32
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea
CID 55203285
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181426
1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea
CID 62908041
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
CID 81280608
1-(3-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16776834
2-amino-N-[2-chloro-5-(cyclohexylcarbamoylamino)phenyl]acetamide
CID 39184480
1-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-3-(oxolan-3-yl)urea
CID 104781003
2-chloro-N-cyclohexyl-5-(cyclohexylcarbamoylamino)benzamide
CID 17188470
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
CID 114753355
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea
CID 107172624
1-(2-chloro-4-pyridinyl)-3-cyclobutylurea
CID 14625236

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea?
The IUPAC name of 1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea (CID 116658808) is 1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea?
The canonical SMILES for 1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea is NCC#Cc1cc(NC(=O)NC2CCC2)ccc1Cl.
What is the InChIKey of 1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea?
The InChIKey is QBUIINMQQVZZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c15-13-7-6-12(9-10(13)3-2-8-16)18-14(19)17-11-4-1-5-11/h6-7,9,11H,1,4-5,8,16H2,(H2,17,18,19).
What are the key properties of 1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea?
1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea has a molecular weight of 277.76 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea is sourced from PubChem (CID 116658808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).