N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide

C38H46N4O — CID 11238520

IUPACN-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(N(C)Cc3ccccc3)cc2)C2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C38H46N4O/c1-3-4-6-10-31-14-18-35(19-15-31)38(43)42(37-22-25-41(26-23-37)29-34-13-9-24-39-27-34)30-33-16-20-36(21-17-33)40(2)28-32-11-7-5-8-12-32/h5,7-9,11-21,24,27,37H,3-4,6,10,22-23,25-26,28-30H2,1-2H3
InChIKeyCLGAGBFJWVUKGC-UHFFFAOYSA-N
MW574.81 g/mol
LogP7.76
Rot. Bonds13

About N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide

N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide (PubChem CID 11238520) has the molecular formula C38H46N4O and a molecular weight of 574.81 g/mol. Its IUPAC name is N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
PubChem CID11238520
Molecular FormulaC38H46N4O
Molecular Weight574.81 g/mol
Exact Mass574.37
IUPAC NameN-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(N(C)Cc3ccccc3)cc2)C2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C38H46N4O/c1-3-4-6-10-31-14-18-35(19-15-31)38(43)42(37-22-25-41(26-23-37)29-34-13-9-24-39-27-34)30-33-16-20-36(21-17-33)40(2)28-32-11-7-5-8-12-32/h5,7-9,11-21,24,27,37H,3-4,6,10,22-23,25-26,28-30H2,1-2H3
InChIKeyCLGAGBFJWVUKGC-UHFFFAOYSA-N
XLogP7.76
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 11365179
N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
CID 10187349
N-(1-benzylpiperidin-4-yl)-N-(naphthalen-2-ylmethyl)-4-pentylbenzamide
CID 10300867
N-(1-benzylpiperidin-4-yl)-4-pentyl-N-[(4-thiophen-2-ylphenyl)methyl]benzamide
CID 10230477
N-[4-[[[1-(3-methylbutyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 11519680
N-[(4-morpholin-4-ylphenyl)methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 11295672
N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24731200
N-(pyridin-3-ylmethyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 24732544
4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 102452261
N-(4-ethylphenyl)-4-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
CID 46054943
4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540
4-pentyl-N-[(4-phenylphenyl)methyl]-N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]benzamide
CID 11757800

Frequently Asked Questions

What is the IUPAC name of N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide?
The IUPAC name of N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide (CID 11238520) is N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide.
What is the SMILES notation for N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide?
The canonical SMILES for N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)Cc3ccccc3)cc2)C2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide?
The InChIKey is CLGAGBFJWVUKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O/c1-3-4-6-10-31-14-18-35(19-15-31)38(43)42(37-22-25-41(26-23-37)29-34-13-9-24-39-27-34)30-33-16-20-36(21-17-33)40(2)28-32-11-7-5-8-12-32/h5,7-9,11-21,24,27,37H,3-4,6,10,22-23,25-26,28-30H2,1-2H3.
What are the key properties of N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide?
N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide has a molecular weight of 574.81 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 11238520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).