4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

C29H42N2O2 — CID 71190653

IUPAC4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCCCCCc1ccc(CN(CC(C)C)C(=O)C2CN(Cc3ccccc3)CCO2)cc1C
InChIInChI=1S/C29H42N2O2/c1-5-6-8-13-27-15-14-26(18-24(27)4)21-31(19-23(2)3)29(32)28-22-30(16-17-33-28)20-25-11-9-7-10-12-25/h7,9-12,14-15,18,23,28H,5-6,8,13,16-17,19-22H2,1-4H3
InChIKeyVPHUATXADLCAHZ-UHFFFAOYSA-N
MW450.67 g/mol
LogP5.61
Rot. Bonds11

About 4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 71190653) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
PubChem CID71190653
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCCCCCc1ccc(CN(CC(C)C)C(=O)C2CN(Cc3ccccc3)CCO2)cc1C
InChIInChI=1S/C29H42N2O2/c1-5-6-8-13-27-15-14-26(18-24(27)4)21-31(19-23(2)3)29(32)28-22-30(16-17-33-28)20-25-11-9-7-10-12-25/h7,9-12,14-15,18,23,28H,5-6,8,13,16-17,19-22H2,1-4H3
InChIKeyVPHUATXADLCAHZ-UHFFFAOYSA-N
XLogP5.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine
CID 143482944
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432266
4-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 58080482
4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432188
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2,2-dimethylpropyl)morpholine-2-carboxamide
CID 16755586
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
CID 57432145
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432163
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide
CID 57432179
2-[(4-benzylmorpholine-2-carbonyl)-methylamino]propanoic acid
CID 119359267
(2R)-4-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)-N-(quinolin-6-ylmethyl)morpholine-2-carboxamide
CID 16755477
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432170
4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(1,2-dihydroquinolin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 89483120

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The IUPAC name of 4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (CID 71190653) is 4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The canonical SMILES for 4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is CCCCCc1ccc(CN(CC(C)C)C(=O)C2CN(Cc3ccccc3)CCO2)cc1C.
What is the InChIKey of 4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The InChIKey is VPHUATXADLCAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-5-6-8-13-27-15-14-26(18-24(27)4)21-31(19-23(2)3)29(32)28-22-30(16-17-33-28)20-25-11-9-7-10-12-25/h7,9-12,14-15,18,23,28H,5-6,8,13,16-17,19-22H2,1-4H3.
What are the key properties of 4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 450.67 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(3-methyl-4-pentylphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 71190653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).