N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide

C29H46N4O3 — CID 69319489

IUPACN-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H46N4O3/c1-3-26(34)12-8-5-9-13-27(31-28(35)24-14-18-32(2)19-15-24)29(36)30-25-16-20-33(21-17-25)22-23-10-6-4-7-11-23/h4,6-7,10-11,24-25,27H,3,5,8-9,12-22H2,1-2H3,(H,30,36)(H,31,35)/t27-/m0/s1
InChIKeyYXDAUOSDMGDSEH-MHZLTWQESA-N
MW498.71 g/mol
LogP3.52
Rot. Bonds13

About N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide

N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 69319489) has the molecular formula C29H46N4O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide
PubChem CID69319489
Molecular FormulaC29H46N4O3
Molecular Weight498.71 g/mol
Exact Mass498.36
IUPAC NameN-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H46N4O3/c1-3-26(34)12-8-5-9-13-27(31-28(35)24-14-18-32(2)19-15-24)29(36)30-25-16-20-33(21-17-25)22-23-10-6-4-7-11-23/h4,6-7,10-11,24-25,27H,3,5,8-9,12-22H2,1-2H3,(H,30,36)(H,31,35)/t27-/m0/s1
InChIKeyYXDAUOSDMGDSEH-MHZLTWQESA-N
XLogP3.52
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide
CID 69323257
1-acetyl-N-(1-benzylpiperidin-4-yl)piperidine-4-carboxamide
CID 108804424
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
4-amino-N-(1-benzylpiperidin-4-yl)-2-methylbutanamide
CID 80541388
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
CID 17176578
1-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxopropan-2-yl]-N-methylazetidine-3-carboxamide
CID 119034158
N-(1-benzylpiperidin-4-yl)-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 42696307
N-(1-benzylpiperidin-4-yl)-1-butanoylpiperidine-3-carboxamide
CID 55882707
2-[(1-benzylpiperidine-4-carbonyl)amino]-2-phenylacetic acid
CID 119197415

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide (CID 69319489) is N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide?
The InChIKey is YXDAUOSDMGDSEH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H46N4O3/c1-3-26(34)12-8-5-9-13-27(31-28(35)24-14-18-32(2)19-15-24)29(36)30-25-16-20-33(21-17-25)22-23-10-6-4-7-11-23/h4,6-7,10-11,24-25,27H,3,5,8-9,12-22H2,1-2H3,(H,30,36)(H,31,35)/t27-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide?
N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 498.71 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 69319489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).