N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide

C16H18N2O2 — CID 80716345

IUPACN-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide
SMILESO=C(NCC1(CO)CC1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C16H18N2O2/c19-12-16(6-7-16)11-17-15(20)13-4-3-5-14(10-13)18-8-1-2-9-18/h1-5,8-10,19H,6-7,11-12H2,(H,17,20)
InChIKeyVSLBVEOZXMQHJX-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.98
Rot. Bonds5

About N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide

N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide (PubChem CID 80716345) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide
PubChem CID80716345
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide
SMILESO=C(NCC1(CO)CC1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C16H18N2O2/c19-12-16(6-7-16)11-17-15(20)13-4-3-5-14(10-13)18-8-1-2-9-18/h1-5,8-10,19H,6-7,11-12H2,(H,17,20)
InChIKeyVSLBVEOZXMQHJX-UHFFFAOYSA-N
XLogP1.98
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-pyrrol-1-ylbenzamide
CID 17404060
N-prop-2-enyl-3-pyrrol-1-ylbenzamide
CID 35154530
3-(dimethylamino)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115362491
N-[(1-hydroxy-5,6-dimethoxy-2,3-dihydroinden-1-yl)methyl]-3-pyrrol-1-ylbenzamide
CID 110311245
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-phenylpyrazole-3-carboxamide
CID 80712093
N-[[1-(hydroxymethyl)cyclopropyl]methyl]quinoxaline-6-carboxamide
CID 80716840
N-(4-acetamidobutyl)-3-pyrrol-1-ylbenzamide
CID 110356799
(2R)-2-[(3-pyrrol-1-ylbenzoyl)amino]propanoic acid
CID 54991443
3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid
CID 113352929
N-(2-ethyl-2-hydroxybutyl)-3-pyrrol-1-ylbenzamide
CID 65113690
N-[2-(dimethylamino)-2-phenylethyl]-3-pyrrol-1-ylbenzamide
CID 110301921
3-hydroxy-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-iodobenzamide
CID 113434894

Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide (CID 80716345) is N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide is O=C(NCC1(CO)CC1)c1cccc(-n2cccc2)c1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide?
The InChIKey is VSLBVEOZXMQHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-12-16(6-7-16)11-17-15(20)13-4-3-5-14(10-13)18-8-1-2-9-18/h1-5,8-10,19H,6-7,11-12H2,(H,17,20).
What are the key properties of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide?
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide has a molecular weight of 270.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-pyrrol-1-ylbenzamide is sourced from PubChem (CID 80716345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).