(4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide

C36H45N3O5 — CID 67505750

IUPAC(4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide
SMILESCOc1ccccc1COCCCOc1ccccc1C(=O)N[C@H]1CCNCC1C(=O)N(Cc1cccc(C)c1C)C1CC1
InChIInChI=1S/C36H45N3O5/c1-25-10-8-12-27(26(25)2)23-39(29-16-17-29)36(41)31-22-37-19-18-32(31)38-35(40)30-13-5-7-15-34(30)44-21-9-20-43-24-28-11-4-6-14-33(28)42-3/h4-8,10-15,29,31-32,37H,9,16-24H2,1-3H3,(H,38,40)/t31?,32-/m0/s1
InChIKeyNBJCWCGRFSAGJP-JYUUXGOASA-N
MW599.77 g/mol
LogP5.20
Rot. Bonds14

About (4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide

(4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide (PubChem CID 67505750) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is (4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide
PubChem CID67505750
Molecular FormulaC36H45N3O5
Molecular Weight599.77 g/mol
Exact Mass599.34
IUPAC Name(4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide
SMILESCOc1ccccc1COCCCOc1ccccc1C(=O)N[C@H]1CCNCC1C(=O)N(Cc1cccc(C)c1C)C1CC1
InChIInChI=1S/C36H45N3O5/c1-25-10-8-12-27(26(25)2)23-39(29-16-17-29)36(41)31-22-37-19-18-32(31)38-35(40)30-13-5-7-15-34(30)44-21-9-20-43-24-28-11-4-6-14-33(28)42-3/h4-8,10-15,29,31-32,37H,9,16-24H2,1-3H3,(H,38,40)/t31?,32-/m0/s1
InChIKeyNBJCWCGRFSAGJP-JYUUXGOASA-N
XLogP5.20
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-[(3,5-dichlorobenzoyl)amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 71586293
N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
CID 67499995
N-cyclopropyl-4-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]benzoyl]amino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 67499994
N-cyclopropyl-4-[(3,5-dimethylbenzoyl)amino]-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 71586480
N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-methylanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
CID 67984531
2-[(2-methylphenyl)methoxy]-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453556
N-cyclopropyl-4-[(3,4-difluorobenzoyl)amino]-N-[[4-[[3-(3-methoxypropoxy)phenyl]methoxy]naphthalen-1-yl]methyl]piperidine-3-carboxamide
CID 71586297
N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-2-fluoroanilino]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
CID 67984427
N-[(3S,4R)-4-[(1E,3E,5Z)-4-[3-[(2-methoxyphenyl)methoxy]propoxy]hepta-1,3,5-trienyl]piperidin-3-yl]naphthalene-1-carboxamide
CID 143123168
N-cyclopropyl-4-[(2,4-difluorobenzoyl)amino]-N-[(4-fluoronaphthalen-1-yl)methyl]piperidine-3-carboxamide
CID 71585999
2-methoxy-N-[(3R,4S)-3-methoxypiperidin-4-yl]benzamide
CID 58025543
2-[2-(dimethylamino)ethoxy]-N-(3-methylpiperidin-4-yl)benzamide;dihydrochloride
CID 120557456

Frequently Asked Questions

What is the IUPAC name of (4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide?
The IUPAC name of (4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide (CID 67505750) is (4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide.
What is the SMILES notation for (4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide?
The canonical SMILES for (4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide is COc1ccccc1COCCCOc1ccccc1C(=O)N[C@H]1CCNCC1C(=O)N(Cc1cccc(C)c1C)C1CC1.
What is the InChIKey of (4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide?
The InChIKey is NBJCWCGRFSAGJP-JYUUXGOASA-N. The full InChI is InChI=1S/C36H45N3O5/c1-25-10-8-12-27(26(25)2)23-39(29-16-17-29)36(41)31-22-37-19-18-32(31)38-35(40)30-13-5-7-15-34(30)44-21-9-20-43-24-28-11-4-6-14-33(28)42-3/h4-8,10-15,29,31-32,37H,9,16-24H2,1-3H3,(H,38,40)/t31?,32-/m0/s1.
What are the key properties of (4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide?
(4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide has a molecular weight of 599.77 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-[[2-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoyl]amino]piperidine-3-carboxamide is sourced from PubChem (CID 67505750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).