2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate

C13H14N2O4 — CID 83203353

IUPAC2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C13H14N2O4/c14-13(18)19-8-6-15-12(17)11-5-1-3-10(9-11)4-2-7-16/h1,3,5,9,16H,6-8H2,(H2,14,18)(H,15,17)
InChIKeyPIRUFJZBCHHKLF-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.14
Rot. Bonds4

About 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate

2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate (PubChem CID 83203353) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
PubChem CID83203353
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C13H14N2O4/c14-13(18)19-8-6-15-12(17)11-5-1-3-10(9-11)4-2-7-16/h1,3,5,9,16H,6-8H2,(H2,14,18)(H,15,17)
InChIKeyPIRUFJZBCHHKLF-UHFFFAOYSA-N
XLogP-0.14
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104764817
2-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203645
N-(3-ethoxypropyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816695
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355
N-[2-[cyclopropyl(methyl)amino]ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 62978206
N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
CID 60865430
N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 106279785
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 106042063
3-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982421
3-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64687881
methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 60816558

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate?
The IUPAC name of 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate (CID 83203353) is 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate is NC(=O)OCCNC(=O)c1cccc(C#CCO)c1.
What is the InChIKey of 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate?
The InChIKey is PIRUFJZBCHHKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-13(18)19-8-6-15-12(17)11-5-1-3-10(9-11)4-2-7-16/h1,3,5,9,16H,6-8H2,(H2,14,18)(H,15,17).
What are the key properties of 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate?
2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate has a molecular weight of 262.27 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate is sourced from PubChem (CID 83203353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).