4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide

C23H36N4O2 — CID 47041657

IUPAC4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)N2CCC(CN3CCCCCC3)CC2)c1
InChIInChI=1S/C23H36N4O2/c1-3-22(28)24-20-9-8-18(2)21(16-20)25-23(29)27-14-10-19(11-15-27)17-26-12-6-4-5-7-13-26/h8-9,16,19H,3-7,10-15,17H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyQXSHWNAWUKFCGR-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.46
Rot. Bonds5

About 4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide

4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide (PubChem CID 47041657) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide
PubChem CID47041657
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)N2CCC(CN3CCCCCC3)CC2)c1
InChIInChI=1S/C23H36N4O2/c1-3-22(28)24-20-9-8-18(2)21(16-20)25-23(29)27-14-10-19(11-15-27)17-26-12-6-4-5-7-13-26/h8-9,16,19H,3-7,10-15,17H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyQXSHWNAWUKFCGR-UHFFFAOYSA-N
XLogP4.46
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide
CID 47041694
4-(azepan-1-ylmethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20907581
N-[4-methyl-3-(propanoylamino)phenyl]-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 74245672
tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate
CID 47041677
4-hydroxy-N-[3-[(4-hydroxypiperidine-1-carbonyl)amino]-4-methylphenyl]piperidine-1-carboxamide
CID 41296153
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide
CID 20907587
N-[4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]propanamide
CID 46287323
N-[2-methyl-5-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54841570
N-[3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-4-methylphenyl]propanamide
CID 47041686
1-(2-methylbenzoyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 131917959
2-(cyclopropylmethylamino)-N-[4-methyl-3-[(2-piperidin-1-ylacetyl)amino]phenyl]acetamide
CID 119865177

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide (CID 47041657) is 4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide is CCC(=O)Nc1ccc(C)c(NC(=O)N2CCC(CN3CCCCCC3)CC2)c1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide?
The InChIKey is QXSHWNAWUKFCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-3-22(28)24-20-9-8-18(2)21(16-20)25-23(29)27-14-10-19(11-15-27)17-26-12-6-4-5-7-13-26/h8-9,16,19H,3-7,10-15,17H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide?
4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 47041657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).