3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide

C11H13Cl2N3O2 — CID 82034449

IUPAC3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide
SMILESNCCC(=O)Nc1ccc(Cl)c(NC(=O)CCl)c1
InChIInChI=1S/C11H13Cl2N3O2/c12-6-11(18)16-9-5-7(1-2-8(9)13)15-10(17)3-4-14/h1-2,5H,3-4,6,14H2,(H,15,17)(H,16,18)
InChIKeyWJZZPHQGDZYKSZ-UHFFFAOYSA-N
MW290.15 g/mol
LogP1.80
Rot. Bonds5

About 3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide

3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide (PubChem CID 82034449) has the molecular formula C11H13Cl2N3O2 and a molecular weight of 290.15 g/mol. Its IUPAC name is 3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide
PubChem CID82034449
Molecular FormulaC11H13Cl2N3O2
Molecular Weight290.15 g/mol
Exact Mass289.04
IUPAC Name3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide
SMILESNCCC(=O)Nc1ccc(Cl)c(NC(=O)CCl)c1
InChIInChI=1S/C11H13Cl2N3O2/c12-6-11(18)16-9-5-7(1-2-8(9)13)15-10(17)3-4-14/h1-2,5H,3-4,6,14H2,(H,15,17)(H,16,18)
InChIKeyWJZZPHQGDZYKSZ-UHFFFAOYSA-N
XLogP1.80
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 82034391
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
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N-[3-(4-aminobutanoylamino)-4-chlorophenyl]pentanamide
CID 39193099
N-[5-(3-aminopropanoylamino)-2-chlorophenyl]-4-methylbenzamide
CID 82034457
N-[5-(3-aminopropanoylamino)-2-chlorophenyl]thiophene-2-carboxamide
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N-(5-acetamido-2-chlorophenyl)-4-aminobutanamide;hydrochloride
CID 119280748
3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide
CID 82034414
2-chloro-N-[3-chloro-4-[(2-chloroacetyl)amino]phenyl]acetamide
CID 4608777
N-(5-acetamido-2-chlorophenyl)-7-aminoheptanamide;hydrochloride
CID 119707605
N-[3-[(2-aminoacetyl)amino]-4-chlorophenyl]-2-phenylacetamide
CID 39184468
3-amino-N-(2-chlorophenyl)propanamide
CID 22692042
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]furan-2-carboxamide
CID 39193126

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide?
The IUPAC name of 3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide (CID 82034449) is 3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide?
The canonical SMILES for 3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide is NCCC(=O)Nc1ccc(Cl)c(NC(=O)CCl)c1.
What is the InChIKey of 3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide?
The InChIKey is WJZZPHQGDZYKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O2/c12-6-11(18)16-9-5-7(1-2-8(9)13)15-10(17)3-4-14/h1-2,5H,3-4,6,14H2,(H,15,17)(H,16,18).
What are the key properties of 3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide?
3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide has a molecular weight of 290.15 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide is sourced from PubChem (CID 82034449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).