N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide

C13H15N3O3 — CID 83115719

IUPACN-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
SMILESNC(=O)NCCNC(=O)c1ccccc1C#CCO
InChIInChI=1S/C13H15N3O3/c14-13(19)16-8-7-15-12(18)11-6-2-1-4-10(11)5-3-9-17/h1-2,4,6,17H,7-9H2,(H,15,18)(H3,14,16,19)
InChIKeyBREDSIXHPSHSEQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.57
Rot. Bonds4

About N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide

N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide (PubChem CID 83115719) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
PubChem CID83115719
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
SMILESNC(=O)NCCNC(=O)c1ccccc1C#CCO
InChIInChI=1S/C13H15N3O3/c14-13(19)16-8-7-15-12(18)11-6-2-1-4-10(11)5-3-9-17/h1-2,4,6,17H,7-9H2,(H,15,18)(H3,14,16,19)
InChIKeyBREDSIXHPSHSEQ-UHFFFAOYSA-N
XLogP-0.57
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
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

2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid
CID 169485909
2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide
CID 106342056
2-(3-hydroxyprop-1-ynyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 60903757
N-[2-(ethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 54921802
2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide
CID 106005836
2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231168
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949
2-(3-hydroxyprop-1-ynyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 106041902
[2-(3-hydroxyprop-1-ynyl)phenyl]urea
CID 60803594
2-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106422353
2-(3-hydroxyprop-1-ynyl)-N-[(3-methylphenyl)methyl]benzamide
CID 60903217
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 106240647

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide?
The IUPAC name of N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide (CID 83115719) is N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide.
What is the SMILES notation for N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide?
The canonical SMILES for N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide is NC(=O)NCCNC(=O)c1ccccc1C#CCO.
What is the InChIKey of N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide?
The InChIKey is BREDSIXHPSHSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-13(19)16-8-7-15-12(18)11-6-2-1-4-10(11)5-3-9-17/h1-2,4,6,17H,7-9H2,(H,15,18)(H3,14,16,19).
What are the key properties of N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide?
N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide has a molecular weight of 261.28 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide is sourced from PubChem (CID 83115719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).