7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide

C16H24ClN3O2 — CID 142971425

IUPAC7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide
SMILESNC(=O)CCCCCCc1cccc(NC(=O)NCCCl)c1
InChIInChI=1S/C16H24ClN3O2/c17-10-11-19-16(22)20-14-8-5-7-13(12-14)6-3-1-2-4-9-15(18)21/h5,7-8,12H,1-4,6,9-11H2,(H2,18,21)(H2,19,20,22)
InChIKeyUUOZCUVZJODREK-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.03
Rot. Bonds10

About 7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide

7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide (PubChem CID 142971425) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide.

Molecular Properties

Compound Name7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide
PubChem CID142971425
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide
SMILESNC(=O)CCCCCCc1cccc(NC(=O)NCCCl)c1
InChIInChI=1S/C16H24ClN3O2/c17-10-11-19-16(22)20-14-8-5-7-13(12-14)6-3-1-2-4-9-15(18)21/h5,7-8,12H,1-4,6,9-11H2,(H2,18,21)(H2,19,20,22)
InChIKeyUUOZCUVZJODREK-UHFFFAOYSA-N
XLogP3.03
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
CID 65345815
28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
CID 139913046
3-[[3-(3-phenylpropyl)phenyl]carbamoylamino]propanoic acid
CID 122078849
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 139954692
1-[3-(3-aminopropyl)phenyl]-3-butylurea
CID 113397957
3-(12-amino-12-oxododecyl)benzamide
CID 19832819
3-[(3-aminophenyl)carbamoylamino]propanamide
CID 43553830
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
6-(3-aminophenyl)hexanamide
CID 121009137
3-chloro-N-(3-pentylphenyl)propanamide
CID 46837314

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide?
The IUPAC name of 7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide (CID 142971425) is 7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide.
What is the SMILES notation for 7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide?
The canonical SMILES for 7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide is NC(=O)CCCCCCc1cccc(NC(=O)NCCCl)c1.
What is the InChIKey of 7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide?
The InChIKey is UUOZCUVZJODREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c17-10-11-19-16(22)20-14-8-5-7-13(12-14)6-3-1-2-4-9-15(18)21/h5,7-8,12H,1-4,6,9-11H2,(H2,18,21)(H2,19,20,22).
What are the key properties of 7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide?
7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide has a molecular weight of 325.84 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide is sourced from PubChem (CID 142971425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).