N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide

C14H16ClN3O2 — CID 79287636

IUPACN-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
SMILESC#CCNCC(=O)Nc1cc(NC(=O)CC)ccc1Cl
InChIInChI=1S/C14H16ClN3O2/c1-3-7-16-9-14(20)18-12-8-10(5-6-11(12)15)17-13(19)4-2/h1,5-6,8,16H,4,7,9H2,2H3,(H,17,19)(H,18,20)
InChIKeyJQNQTRXTSQWABV-UHFFFAOYSA-N
MW293.75 g/mol
LogP1.85
Rot. Bonds6

About N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide

N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide (PubChem CID 79287636) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
PubChem CID79287636
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC NameN-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
SMILESC#CCNCC(=O)Nc1cc(NC(=O)CC)ccc1Cl
InChIInChI=1S/C14H16ClN3O2/c1-3-7-16-9-14(20)18-12-8-10(5-6-11(12)15)17-13(19)4-2/h1,5-6,8,16H,4,7,9H2,2H3,(H,17,19)(H,18,20)
InChIKeyJQNQTRXTSQWABV-UHFFFAOYSA-N
XLogP1.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide
CID 63952872
N-[2-chloro-5-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287733
N-[3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
CID 79287328
N-[3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-chlorophenyl]propanamide
CID 60847975
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
CID 43701444
N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287467
N-(3-chloro-4-propoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286490
N-(4-acetamidophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908561
N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide
CID 54818293
N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
N-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908681
N-[2-chloro-5-(propanoylamino)phenyl]-3-(propan-2-ylamino)propanamide
CID 60852166

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide?
The IUPAC name of N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide (CID 79287636) is N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide is C#CCNCC(=O)Nc1cc(NC(=O)CC)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide?
The InChIKey is JQNQTRXTSQWABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-7-16-9-14(20)18-12-8-10(5-6-11(12)15)17-13(19)4-2/h1,5-6,8,16H,4,7,9H2,2H3,(H,17,19)(H,18,20).
What are the key properties of N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide?
N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide has a molecular weight of 293.75 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 79287636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).