N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide

C14H18N2O — CID 170040884

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide
SMILESCn1cccc1CC(=O)NCC1=CCCC=C1
InChIInChI=1S/C14H18N2O/c1-16-9-5-8-13(16)10-14(17)15-11-12-6-3-2-4-7-12/h3,5-9H,2,4,10-11H2,1H3,(H,15,17)
InChIKeyXVNDMBFQXZFXBR-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.96
Rot. Bonds4

About N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide

N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 170040884) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide
PubChem CID170040884
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide
SMILESCn1cccc1CC(=O)NCC1=CCCC=C1
InChIInChI=1S/C14H18N2O/c1-16-9-5-8-13(16)10-14(17)15-11-12-6-3-2-4-7-12/h3,5-9H,2,4,10-11H2,1H3,(H,15,17)
InChIKeyXVNDMBFQXZFXBR-UHFFFAOYSA-N
XLogP1.96
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(ethylamino)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 106416598
4-hydroxy-N-[(1-methylpyrrol-2-yl)methyl]butanamide
CID 106423340
N-[(1-methylpyrrol-2-yl)methyl]-2-(1,3-thiazol-4-yl)acetamide
CID 110472606
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
2-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 106414745
N-(1-methylindol-5-yl)-2-(1-methylpyrrol-2-yl)acetamide
CID 138964414
1-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea
CID 1225228
2-hydroxy-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 103713795
N'-[2-(1-methylpyrrol-2-yl)acetyl]-2,3-dihydro-1H-indene-5-carbohydrazide
CID 17421167
2-(dimethylamino)-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 110473301
ethyl 4-[(1-methylpyrrol-2-yl)methylamino]-4-oxobutanoate
CID 103713412
2,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 110474283

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide (CID 170040884) is N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide is Cn1cccc1CC(=O)NCC1=CCCC=C1.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide?
The InChIKey is XVNDMBFQXZFXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-16-9-5-8-13(16)10-14(17)15-11-12-6-3-2-4-7-12/h3,5-9H,2,4,10-11H2,1H3,(H,15,17).
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide?
N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 230.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 170040884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).