N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide

C16H19NO3 — CID 61034091

IUPACN-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCC2)cc1C#CCO
InChIInChI=1S/C16H19NO3/c1-20-15-8-7-14(10-13(15)6-3-9-18)16(19)17-11-12-4-2-5-12/h7-8,10,12,18H,2,4-5,9,11H2,1H3,(H,17,19)
InChIKeyMMLJQVJKAKOPST-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.57
Rot. Bonds4

About N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide

N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide (PubChem CID 61034091) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
PubChem CID61034091
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC NameN-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCC2)cc1C#CCO
InChIInChI=1S/C16H19NO3/c1-20-15-8-7-14(10-13(15)6-3-9-18)16(19)17-11-12-4-2-5-12/h7-8,10,12,18H,2,4-5,9,11H2,1H3,(H,17,19)
InChIKeyMMLJQVJKAKOPST-UHFFFAOYSA-N
XLogP1.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide
CID 80584078
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81290449
N-[[(1S,3R)-3-[[(3,4-dimethoxybenzoyl)amino]methyl]cyclohexyl]methyl]-3,4-dimethoxybenzamide
CID 1104771
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 64598050
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60824012
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244733
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63960550
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide
CID 61034335
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406620
3-amino-N-(cyclopropylmethyl)-4-methoxybenzamide
CID 16788362
3-hydroxy-N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103728999

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
The IUPAC name of N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide (CID 61034091) is N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide.
What is the SMILES notation for N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
The canonical SMILES for N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide is COc1ccc(C(=O)NCC2CCC2)cc1C#CCO.
What is the InChIKey of N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
The InChIKey is MMLJQVJKAKOPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-15-8-7-14(10-13(15)6-3-9-18)16(19)17-11-12-4-2-5-12/h7-8,10,12,18H,2,4-5,9,11H2,1H3,(H,17,19).
What are the key properties of N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide has a molecular weight of 273.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide is sourced from PubChem (CID 61034091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).