2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide

C38H51N3O3 — CID 11714122

IUPAC2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3ccccc3OCC)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C38H51N3O3/c1-5-7-8-11-30-14-18-32(19-15-30)38(43)41(34-23-26-40(27-24-34)25-22-29(3)4)28-31-16-20-33(21-17-31)39-37(42)35-12-9-10-13-36(35)44-6-2/h9-10,12-21,29,34H,5-8,11,22-28H2,1-4H3,(H,39,42)
InChIKeyDUKWQSLOVXVHLL-UHFFFAOYSA-N
MW597.84 g/mol
LogP8.22
Rot. Bonds15

About 2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide

2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide (PubChem CID 11714122) has the molecular formula C38H51N3O3 and a molecular weight of 597.84 g/mol. Its IUPAC name is 2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide
PubChem CID11714122
Molecular FormulaC38H51N3O3
Molecular Weight597.84 g/mol
Exact Mass597.39
IUPAC Name2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3ccccc3OCC)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C38H51N3O3/c1-5-7-8-11-30-14-18-32(19-15-30)38(43)41(34-23-26-40(27-24-34)25-22-29(3)4)28-31-16-20-33(21-17-31)39-37(42)35-12-9-10-13-36(35)44-6-2/h9-10,12-21,29,34H,5-8,11,22-28H2,1-4H3,(H,39,42)
InChIKeyDUKWQSLOVXVHLL-UHFFFAOYSA-N
XLogP8.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.84
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide
CID 70326607
N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 11519680
4-[[(4-ethenylbenzoyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]-N-(4-methoxyphenyl)benzamide
CID 70325763
N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
CID 11527527
N-[[4-[2-(6-methoxycyclohexa-2,4-dien-1-yl)ethylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 70326077
N-[[4-(3-methoxyphenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 11642380
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
CID 10187349
N-[(4-cyanophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 172941568
N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide
CID 11628017
N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 11685968
1-[4-[(2-ethoxybenzoyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250641

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide?
The IUPAC name of 2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide (CID 11714122) is 2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3ccccc3OCC)cc2)C2CCN(CCC(C)C)CC2)cc1.
What is the InChIKey of 2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide?
The InChIKey is DUKWQSLOVXVHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O3/c1-5-7-8-11-30-14-18-32(19-15-30)38(43)41(34-23-26-40(27-24-34)25-22-29(3)4)28-31-16-20-33(21-17-31)39-37(42)35-12-9-10-13-36(35)44-6-2/h9-10,12-21,29,34H,5-8,11,22-28H2,1-4H3,(H,39,42).
What are the key properties of 2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide?
2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide has a molecular weight of 597.84 g/mol, XLogP of 8.22, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 11714122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).