N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide

C14H17N3O2 — CID 47033358

IUPACN-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
SMILESC#Cc1cccc(NC(=O)NCCCNC(C)=O)c1
InChIInChI=1S/C14H17N3O2/c1-3-12-6-4-7-13(10-12)17-14(19)16-9-5-8-15-11(2)18/h1,4,6-7,10H,5,8-9H2,2H3,(H,15,18)(H2,16,17,19)
InChIKeyPEFLFBGIIJVNRF-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.32
Rot. Bonds5

About N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide

N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide (PubChem CID 47033358) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
PubChem CID47033358
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
SMILESC#Cc1cccc(NC(=O)NCCCNC(C)=O)c1
InChIInChI=1S/C14H17N3O2/c1-3-12-6-4-7-13(10-12)17-14(19)16-9-5-8-15-11(2)18/h1,4,6-7,10H,5,8-9H2,2H3,(H,15,18)(H2,16,17,19)
InChIKeyPEFLFBGIIJVNRF-UHFFFAOYSA-N
XLogP1.32
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-(3-ethynylanilino)ethyl]acetamide
CID 107529030
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431275
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-(3-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032873
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate
CID 174986695
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide?
The IUPAC name of N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide (CID 47033358) is N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide.
What is the SMILES notation for N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide?
The canonical SMILES for N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide is C#Cc1cccc(NC(=O)NCCCNC(C)=O)c1.
What is the InChIKey of N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide?
The InChIKey is PEFLFBGIIJVNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-12-6-4-7-13(10-12)17-14(19)16-9-5-8-15-11(2)18/h1,4,6-7,10H,5,8-9H2,2H3,(H,15,18)(H2,16,17,19).
What are the key properties of N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide?
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide has a molecular weight of 259.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide is sourced from PubChem (CID 47033358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).