N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide

C38H46N4O — CID 11365179

IUPACN-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(N(C)Cc3ccccc3)cc2)C2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C38H46N4O/c1-3-4-6-11-31-15-19-34(20-16-31)38(43)42(37-23-26-41(27-24-37)30-35-14-9-10-25-39-35)29-33-17-21-36(22-18-33)40(2)28-32-12-7-5-8-13-32/h5,7-10,12-22,25,37H,3-4,6,11,23-24,26-30H2,1-2H3
InChIKeyHFZRMTFAXDRCEG-UHFFFAOYSA-N
MW574.81 g/mol
LogP7.76
Rot. Bonds13

About N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide

N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide (PubChem CID 11365179) 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-2-ylmethyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
PubChem CID11365179
Molecular FormulaC38H46N4O
Molecular Weight574.81 g/mol
Exact Mass574.37
IUPAC NameN-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(N(C)Cc3ccccc3)cc2)C2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C38H46N4O/c1-3-4-6-11-31-15-19-34(20-16-31)38(43)42(37-23-26-41(27-24-37)30-35-14-9-10-25-39-35)29-33-17-21-36(22-18-33)40(2)28-32-12-7-5-8-13-32/h5,7-10,12-22,25,37H,3-4,6,11,23-24,26-30H2,1-2H3
InChIKeyHFZRMTFAXDRCEG-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-3-ylmethyl)piperidin-4-yl]benzamide
CID 11238520
N-[(4-morpholin-4-ylphenyl)methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 11295672
4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 102452261
benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate
CID 11570990
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
4-pentyl-N-[(4-phenylphenyl)methyl]-N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]benzamide
CID 11757800
3-[4-(diethylcarbamoyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]anilino]benzamide
CID 10184643
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
N,N-dimethyl-2-[[(2-phenylethylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]acetamide
CID 110039297

Frequently Asked Questions

What is the IUPAC name of N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide?
The IUPAC name of N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide (CID 11365179) is N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide.
What is the SMILES notation for N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide?
The canonical SMILES for N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)Cc3ccccc3)cc2)C2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide?
The InChIKey is HFZRMTFAXDRCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O/c1-3-4-6-11-31-15-19-34(20-16-31)38(43)42(37-23-26-41(27-24-37)30-35-14-9-10-25-39-35)29-33-17-21-36(22-18-33)40(2)28-32-12-7-5-8-13-32/h5,7-10,12-22,25,37H,3-4,6,11,23-24,26-30H2,1-2H3.
What are the key properties of N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide?
N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-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-2-ylmethyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 11365179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).