3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide

C27H40N4O2 — CID 145495124

IUPAC3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide
SMILESCNCCc1cccc(C(=O)NCc2ccc(OCCCN3CCN(C(C)C)CC3)cc2)c1
InChIInChI=1S/C27H40N4O2/c1-22(2)31-17-15-30(16-18-31)14-5-19-33-26-10-8-24(9-11-26)21-29-27(32)25-7-4-6-23(20-25)12-13-28-3/h4,6-11,20,22,28H,5,12-19,21H2,1-3H3,(H,29,32)
InChIKeyLPIBOHLPZYRSCD-UHFFFAOYSA-N
MW452.64 g/mol
LogP3.17
Rot. Bonds12

About 3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide

3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide (PubChem CID 145495124) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide
PubChem CID145495124
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide
SMILESCNCCc1cccc(C(=O)NCc2ccc(OCCCN3CCN(C(C)C)CC3)cc2)c1
InChIInChI=1S/C27H40N4O2/c1-22(2)31-17-15-30(16-18-31)14-5-19-33-26-10-8-24(9-11-26)21-29-27(32)25-7-4-6-23(20-25)12-13-28-3/h4,6-11,20,22,28H,5,12-19,21H2,1-3H3,(H,29,32)
InChIKeyLPIBOHLPZYRSCD-UHFFFAOYSA-N
XLogP3.17
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-[2-(methylamino)ethyl]benzamide
CID 145495218
3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide
CID 69047071
4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
CID 120527440
3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632651
3,4-dimethoxy-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 3078820
[4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 43585070
N-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 170714078
4-(3-piperidin-1-ylpropoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 177234140
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
N-[(4-propan-2-yloxyphenyl)methyl]-3-propoxybenzamide
CID 43911104
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
N-benzyl-3-[[4-(3,3-diphenylpropyl)piperazin-1-yl]methyl]benzamide
CID 91479022

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide?
The IUPAC name of 3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide (CID 145495124) is 3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide.
What is the SMILES notation for 3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide?
The canonical SMILES for 3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide is CNCCc1cccc(C(=O)NCc2ccc(OCCCN3CCN(C(C)C)CC3)cc2)c1.
What is the InChIKey of 3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide?
The InChIKey is LPIBOHLPZYRSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-22(2)31-17-15-30(16-18-31)14-5-19-33-26-10-8-24(9-11-26)21-29-27(32)25-7-4-6-23(20-25)12-13-28-3/h4,6-11,20,22,28H,5,12-19,21H2,1-3H3,(H,29,32).
What are the key properties of 3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide?
3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide has a molecular weight of 452.64 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 145495124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).