1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide

C23H24N4O3 — CID 142011552

IUPAC1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide
SMILESCc1cc2cc(/N=C(\N)NC(=O)C3CCN(C(=O)c4ccccc4)CC3)ccc2o1
InChIInChI=1S/C23H24N4O3/c1-15-13-18-14-19(7-8-20(18)30-15)25-23(24)26-21(28)16-9-11-27(12-10-16)22(29)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12H2,1H3,(H3,24,25,26,28)
InChIKeyVTRQDHXSZUPHNH-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.36
Rot. Bonds3

About 1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide

1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide (PubChem CID 142011552) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide
PubChem CID142011552
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide
SMILESCc1cc2cc(/N=C(\N)NC(=O)C3CCN(C(=O)c4ccccc4)CC3)ccc2o1
InChIInChI=1S/C23H24N4O3/c1-15-13-18-14-19(7-8-20(18)30-15)25-23(24)26-21(28)16-9-11-27(12-10-16)22(29)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12H2,1H3,(H3,24,25,26,28)
InChIKeyVTRQDHXSZUPHNH-UHFFFAOYSA-N
XLogP3.36
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-methoxy-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]cyclohexane-1-carboxamide
CID 142011275
N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pyridine-4-carboxamide
CID 142011569
1-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 26395456
1-(5-methyl-1-benzofuran-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 55930145
N-(5-amino-2-methylphenyl)-1-benzoylpiperidine-4-carboxamide
CID 120568951
1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea
CID 142011279
ethene;2-methyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]pentanamide
CID 142011180
acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde
CID 142011375
acetylene;benzyl N-[(4Z)-4-hydroxyimino-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidin-3-yl]carbamate;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine
CID 142011491
[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 78865868
(2S)-2-[(1-benzoylpiperidine-4-carbonyl)amino]propanoic acid
CID 119238348
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide (CID 142011552) is 1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide is Cc1cc2cc(/N=C(\N)NC(=O)C3CCN(C(=O)c4ccccc4)CC3)ccc2o1.
What is the InChIKey of 1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide?
The InChIKey is VTRQDHXSZUPHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-13-18-14-19(7-8-20(18)30-15)25-23(24)26-21(28)16-9-11-27(12-10-16)22(29)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12H2,1H3,(H3,24,25,26,28).
What are the key properties of 1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide?
1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]piperidine-4-carboxamide is sourced from PubChem (CID 142011552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).