N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide

C29H35N3O3 — CID 23648332

IUPACN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H35N3O3/c1-35-26-15-13-25(14-16-26)30-17-18-31-29(34)27(19-21-7-3-2-4-8-21)32-28(33)24-12-11-22-9-5-6-10-23(22)20-24/h5-6,9-16,20-21,27,30H,2-4,7-8,17-19H2,1H3,(H,31,34)(H,32,33)/t27-/m0/s1
InChIKeyYVIFJVYLCZWCDY-MHZLTWQESA-N
MW473.62 g/mol
LogP5.15
Rot. Bonds10

About N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide (PubChem CID 23648332) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide
PubChem CID23648332
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H35N3O3/c1-35-26-15-13-25(14-16-26)30-17-18-31-29(34)27(19-21-7-3-2-4-8-21)32-28(33)24-12-11-22-9-5-6-10-23(22)20-24/h5-6,9-16,20-21,27,30H,2-4,7-8,17-19H2,1H3,(H,31,34)(H,32,33)/t27-/m0/s1
InChIKeyYVIFJVYLCZWCDY-MHZLTWQESA-N
XLogP5.15
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide (CID 23648332) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide?
The InChIKey is YVIFJVYLCZWCDY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35N3O3/c1-35-26-15-13-25(14-16-26)30-17-18-31-29(34)27(19-21-7-3-2-4-8-21)32-28(33)24-12-11-22-9-5-6-10-23(22)20-24/h5-6,9-16,20-21,27,30H,2-4,7-8,17-19H2,1H3,(H,31,34)(H,32,33)/t27-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide?
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 23648332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).