1-(3-chlorophenyl)-3-(heptanoylamino)urea

C14H20ClN3O2 — CID 5162671

IUPAC1-(3-chlorophenyl)-3-(heptanoylamino)urea
SMILESCCCCCCC(=O)NNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H20ClN3O2/c1-2-3-4-5-9-13(19)17-18-14(20)16-12-8-6-7-11(15)10-12/h6-8,10H,2-5,9H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyTUVCZEZIDPJVFE-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.46
Rot. Bonds6

About 1-(3-chlorophenyl)-3-(heptanoylamino)urea

1-(3-chlorophenyl)-3-(heptanoylamino)urea (PubChem CID 5162671) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(heptanoylamino)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(heptanoylamino)urea
PubChem CID5162671
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name1-(3-chlorophenyl)-3-(heptanoylamino)urea
SMILESCCCCCCC(=O)NNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H20ClN3O2/c1-2-3-4-5-9-13(19)17-18-14(20)16-12-8-6-7-11(15)10-12/h6-8,10H,2-5,9H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyTUVCZEZIDPJVFE-UHFFFAOYSA-N
XLogP3.46
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(octanoylamino)urea
CID 4170220
1-(octanoylamino)-3-phenylurea
CID 5130887
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
N-(3-chlorophenyl)-2-(octylamino)acetamide
CID 78914396
N-(3-chlorophenyl)-2-(hexadecylamino)acetamide
CID 54809142
N-[4-[[(3-chlorophenyl)carbamoylamino]carbamoyl]phenyl]butanamide
CID 4922849
1-[[9-oxo-9-[2-(phenylcarbamoyl)hydrazinyl]nonanoyl]amino]-3-phenylurea
CID 3123939
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447317
N-(3-bromophenyl)heptanamide
CID 4596383

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(heptanoylamino)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(heptanoylamino)urea (CID 5162671) is 1-(3-chlorophenyl)-3-(heptanoylamino)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(heptanoylamino)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(heptanoylamino)urea is CCCCCCC(=O)NNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(heptanoylamino)urea?
The InChIKey is TUVCZEZIDPJVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-2-3-4-5-9-13(19)17-18-14(20)16-12-8-6-7-11(15)10-12/h6-8,10H,2-5,9H2,1H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-(3-chlorophenyl)-3-(heptanoylamino)urea?
1-(3-chlorophenyl)-3-(heptanoylamino)urea has a molecular weight of 297.79 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(heptanoylamino)urea is sourced from PubChem (CID 5162671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).