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

C36H47N3O4 — CID 70326607

IUPAC3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3ccc(O)c(O)c3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C36H47N3O4/c1-4-5-6-7-27-8-12-29(13-9-27)36(43)39(32-19-22-38(23-20-32)21-18-26(2)3)25-28-10-15-31(16-11-28)37-35(42)30-14-17-33(40)34(41)24-30/h8-17,24,26,32,40-41H,4-7,18-23,25H2,1-3H3,(H,37,42)
InChIKeyPYJVAOGRPZWMAJ-UHFFFAOYSA-N
MW585.79 g/mol
LogP7.24
Rot. Bonds13

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

3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide (PubChem CID 70326607) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide
PubChem CID70326607
Molecular FormulaC36H47N3O4
Molecular Weight585.79 g/mol
Exact Mass585.36
IUPAC Name3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3ccc(O)c(O)c3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C36H47N3O4/c1-4-5-6-7-27-8-12-29(13-9-27)36(43)39(32-19-22-38(23-20-32)21-18-26(2)3)25-28-10-15-31(16-11-28)37-35(42)30-14-17-33(40)34(41)24-30/h8-17,24,26,32,40-41H,4-7,18-23,25H2,1-3H3,(H,37,42)
InChIKeyPYJVAOGRPZWMAJ-UHFFFAOYSA-N
XLogP7.24
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 11519680
2-ethoxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide
CID 11714122
4-[[(4-ethenylbenzoyl)-[1-(3-methylbutyl)piperidin-4-yl]amino]methyl]-N-(4-methoxyphenyl)benzamide
CID 70325763
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
CID 11605797
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
CID 59688846
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
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
N-(1-benzylpiperidin-4-yl)-N-(naphthalen-2-ylmethyl)-4-pentylbenzamide
CID 10300867

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide (CID 70326607) is 3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3ccc(O)c(O)c3)cc2)C2CCN(CCC(C)C)CC2)cc1.
What is the InChIKey of 3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide?
The InChIKey is PYJVAOGRPZWMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-4-5-6-7-27-8-12-29(13-9-27)36(43)39(32-19-22-38(23-20-32)21-18-26(2)3)25-28-10-15-31(16-11-28)37-35(42)30-14-17-33(40)34(41)24-30/h8-17,24,26,32,40-41H,4-7,18-23,25H2,1-3H3,(H,37,42).
What are the key properties of 3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide?
3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide has a molecular weight of 585.79 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 70326607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).