N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide

C16H17N3O2 — CID 3787679

IUPACN-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide
SMILESCc1ccccc1C(=O)c1c[nH]c(C(=O)/N=C/N(C)C)c1
InChIInChI=1S/C16H17N3O2/c1-11-6-4-5-7-13(11)15(20)12-8-14(17-9-12)16(21)18-10-19(2)3/h4-10,17H,1-3H3/b18-10+
InChIKeyLFDWKXJHJIDDKC-VCHYOVAHSA-N
MW283.33 g/mol
LogP2.28
Rot. Bonds4

About N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide

N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide (PubChem CID 3787679) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide
PubChem CID3787679
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide
SMILESCc1ccccc1C(=O)c1c[nH]c(C(=O)/N=C/N(C)C)c1
InChIInChI=1S/C16H17N3O2/c1-11-6-4-5-7-13(11)15(20)12-8-14(17-9-12)16(21)18-10-19(2)3/h4-10,17H,1-3H3/b18-10+
InChIKeyLFDWKXJHJIDDKC-VCHYOVAHSA-N
XLogP2.28
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide
CID 3817065
N-(dimethylaminomethylidene)benzamide;ethane
CID 90754594
N-(dimethylaminomethylidene)azulene-2-carboxamide
CID 141302363
[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]-(2-methylphenyl)methanone
CID 1489210
4-(2-methylbenzoyl)-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 3840272
(3-hydroxyphenyl)-(2-methylphenyl)methanone
CID 68613493
(5-bromothiophen-3-yl)-(2-methylphenyl)methanone
CID 105080186
4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
(2-methylphenyl)-(5-methylthiophen-3-yl)methanone
CID 65099870
4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340312
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295

Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide (CID 3787679) is N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide is Cc1ccccc1C(=O)c1c[nH]c(C(=O)/N=C/N(C)C)c1.
What is the InChIKey of N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide?
The InChIKey is LFDWKXJHJIDDKC-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-6-4-5-7-13(11)15(20)12-8-14(17-9-12)16(21)18-10-19(2)3/h4-10,17H,1-3H3/b18-10+.
What are the key properties of N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide?
N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminomethylidene)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3787679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).