N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide

C23H35N3O4 — CID 69323522

IUPACN-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCOc1cccc(NC(=O)[C@H](CCCCCC(C)=O)NC(=O)C2CCCCN2C)c1
InChIInChI=1S/C23H35N3O4/c1-17(27)10-5-4-6-13-20(25-23(29)21-14-7-8-15-26(21)2)22(28)24-18-11-9-12-19(16-18)30-3/h9,11-12,16,20-21H,4-8,10,13-15H2,1-3H3,(H,24,28)(H,25,29)/t20-,21?/m0/s1
InChIKeyDMZYQVCUMKEVBV-BGERDNNASA-N
MW417.55 g/mol
LogP3.14
Rot. Bonds11

About N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide

N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 69323522) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide
PubChem CID69323522
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC NameN-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCOc1cccc(NC(=O)[C@H](CCCCCC(C)=O)NC(=O)C2CCCCN2C)c1
InChIInChI=1S/C23H35N3O4/c1-17(27)10-5-4-6-13-20(25-23(29)21-14-7-8-15-26(21)2)22(28)24-18-11-9-12-19(16-18)30-3/h9,11-12,16,20-21H,4-8,10,13-15H2,1-3H3,(H,24,28)(H,25,29)/t20-,21?/m0/s1
InChIKeyDMZYQVCUMKEVBV-BGERDNNASA-N
XLogP3.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.14
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

(2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide
CID 69319568
1-(3-hydroxypropyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-2-carboxamide
CID 72877644
1-methyl-N-[(2S)-1-(naphthalen-2-ylamino)-1,8-dioxo-8-phenyloctan-2-yl]piperidine-3-carboxamide
CID 69319082
methyl (2R)-1-[(3-methoxyphenyl)carbamoyl]piperidine-2-carboxylate
CID 115536153
(3R)-N-[(1S)-1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-3-carboxamide
CID 87331488
(2R)-1-N,2-N-bis(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468886
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026
N-(3-methoxyphenyl)-3-(2-pyrrolidin-1-ylpropanoylamino)benzamide
CID 46995483
(3S)-3-N-tert-butyl-1-N-(3-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 7435243
ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
CID 93221962
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate
CID 37167913
(3S)-1-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304789

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide (CID 69323522) is N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide is COc1cccc(NC(=O)[C@H](CCCCCC(C)=O)NC(=O)C2CCCCN2C)c1.
What is the InChIKey of N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide?
The InChIKey is DMZYQVCUMKEVBV-BGERDNNASA-N. The full InChI is InChI=1S/C23H35N3O4/c1-17(27)10-5-4-6-13-20(25-23(29)21-14-7-8-15-26(21)2)22(28)24-18-11-9-12-19(16-18)30-3/h9,11-12,16,20-21H,4-8,10,13-15H2,1-3H3,(H,24,28)(H,25,29)/t20-,21?/m0/s1.
What are the key properties of N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide?
N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-methoxyanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 69323522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).