4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

C28H39N3O — CID 125044162

IUPAC4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)c3ccc(CN4CCCCCC4)cc3)cc2)C1
InChIInChI=1S/C28H39N3O/c1-22-8-7-19-31(20-22)27-15-13-25(14-16-27)23(2)29-28(32)26-11-9-24(10-12-26)21-30-17-5-3-4-6-18-30/h9-16,22-23H,3-8,17-21H2,1-2H3,(H,29,32)/t22-,23-/m0/s1
InChIKeyJFLJUAYCGRCPBG-GOTSBHOMSA-N
MW433.64 g/mol
LogP5.79
Rot. Bonds6

About 4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (PubChem CID 125044162) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
PubChem CID125044162
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC Name4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)c3ccc(CN4CCCCCC4)cc3)cc2)C1
InChIInChI=1S/C28H39N3O/c1-22-8-7-19-31(20-22)27-15-13-25(14-16-27)23(2)29-28(32)26-11-9-24(10-12-26)21-30-17-5-3-4-6-18-30/h9-16,22-23H,3-8,17-21H2,1-2H3,(H,29,32)/t22-,23-/m0/s1
InChIKeyJFLJUAYCGRCPBG-GOTSBHOMSA-N
XLogP5.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 125063633
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 99946484
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125073985
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
CID 125042587
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
CID 125043990
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-propoxybenzamide
CID 125044064
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 92682170
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 94024334
N-[1-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 53281706
3,5-dimethoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132657563

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (CID 125044162) is 4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is C[C@H]1CCCN(c2ccc([C@H](C)NC(=O)c3ccc(CN4CCCCCC4)cc3)cc2)C1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The InChIKey is JFLJUAYCGRCPBG-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H39N3O/c1-22-8-7-19-31(20-22)27-15-13-25(14-16-27)23(2)29-28(32)26-11-9-24(10-12-26)21-30-17-5-3-4-6-18-30/h9-16,22-23H,3-8,17-21H2,1-2H3,(H,29,32)/t22-,23-/m0/s1.
What are the key properties of 4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide has a molecular weight of 433.64 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 125044162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).