methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate

C27H28N2O4 — CID 97253196

IUPACmethyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)c1
InChIInChI=1S/C27H28N2O4/c1-33-27(32)21-10-4-7-19(17-21)14-15-28-25(30)22-11-6-16-29(18-22)26(31)24-13-5-9-20-8-2-3-12-23(20)24/h2-5,7-10,12-13,17,22H,6,11,14-16,18H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyZEBJBDWFBTYSFM-QFIPXVFZSA-N
MW444.53 g/mol
LogP3.84
Rot. Bonds6

About methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate

methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 97253196) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate
PubChem CID97253196
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Namemethyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)c1
InChIInChI=1S/C27H28N2O4/c1-33-27(32)21-10-4-7-19(17-21)14-15-28-25(30)22-11-6-16-29(18-22)26(31)24-13-5-9-20-8-2-3-12-23(20)24/h2-5,7-10,12-13,17,22H,6,11,14-16,18H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyZEBJBDWFBTYSFM-QFIPXVFZSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 51239971
1-(naphthalene-1-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 55430075
N-(3-methylbutyl)-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 51239994
N-[2-(2-methylpropanoylamino)ethyl]-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 46510601
N-hexyl-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 74627325
(3R)-N-ethoxy-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 31099034
N-(3-methoxypropyl)-1-[1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 55953689
(3S)-1-(2-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 94082313
N-[(4-acetamidophenyl)methyl]-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 24628963
1-[2-(difluoromethoxy)benzoyl]-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide
CID 60611629
(3S)-1-(3-chlorobenzoyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 94082169
N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 55898962

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate (CID 97253196) is methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1cccc(CCNC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)c1.
What is the InChIKey of methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is ZEBJBDWFBTYSFM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-33-27(32)21-10-4-7-19(17-21)14-15-28-25(30)22-11-6-16-29(18-22)26(31)24-13-5-9-20-8-2-3-12-23(20)24/h2-5,7-10,12-13,17,22H,6,11,14-16,18H2,1H3,(H,28,30)/t22-/m0/s1.
What are the key properties of methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate?
methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 444.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(3S)-1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 97253196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).