4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide

C44H55N5O3 — CID 20754563

IUPAC4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide
SMILESCN(C)CCCOc1ccc(CN2CCC(C(=O)N3CCN(Cc4ccc(C(=O)NCC(c5ccccc5)c5ccccc5)cc4)CC3)CC2)cc1
InChIInChI=1S/C44H55N5O3/c1-46(2)24-9-31-52-41-20-16-36(17-21-41)33-47-25-22-40(23-26-47)44(51)49-29-27-48(28-30-49)34-35-14-18-39(19-15-35)43(50)45-32-42(37-10-5-3-6-11-37)38-12-7-4-8-13-38/h3-8,10-21,40,42H,9,22-34H2,1-2H3,(H,45,50)
InChIKeyPNOMFPOFEUSONX-UHFFFAOYSA-N
MW701.96 g/mol
LogP6.14
Rot. Bonds15

About 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide

4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide (PubChem CID 20754563) has the molecular formula C44H55N5O3 and a molecular weight of 701.96 g/mol. Its IUPAC name is 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide
PubChem CID20754563
Molecular FormulaC44H55N5O3
Molecular Weight701.96 g/mol
Exact Mass701.43
IUPAC Name4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide
SMILESCN(C)CCCOc1ccc(CN2CCC(C(=O)N3CCN(Cc4ccc(C(=O)NCC(c5ccccc5)c5ccccc5)cc4)CC3)CC2)cc1
InChIInChI=1S/C44H55N5O3/c1-46(2)24-9-31-52-41-20-16-36(17-21-41)33-47-25-22-40(23-26-47)44(51)49-29-27-48(28-30-49)34-35-14-18-39(19-15-35)43(50)45-32-42(37-10-5-3-6-11-37)38-12-7-4-8-13-38/h3-8,10-21,40,42H,9,22-34H2,1-2H3,(H,45,50)
InChIKeyPNOMFPOFEUSONX-UHFFFAOYSA-N
XLogP6.14
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 20754566
(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one
CID 59808312
1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 55856431
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanone;hydrochloride
CID 163328056
N-[3-(dimethylamino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 41455697
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-[(2R)-2-phenylpropyl]benzamide
CID 42508142
1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55909848
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
N-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-4-butoxybenzamide
CID 24818401
1-[3-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55967043
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
N-(1-benzylpiperidin-4-yl)-4-(2-methoxyethoxy)benzamide
CID 17176539

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide?
The IUPAC name of 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide (CID 20754563) is 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide.
What is the SMILES notation for 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide?
The canonical SMILES for 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide is CN(C)CCCOc1ccc(CN2CCC(C(=O)N3CCN(Cc4ccc(C(=O)NCC(c5ccccc5)c5ccccc5)cc4)CC3)CC2)cc1.
What is the InChIKey of 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide?
The InChIKey is PNOMFPOFEUSONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O3/c1-46(2)24-9-31-52-41-20-16-36(17-21-41)33-47-25-22-40(23-26-47)44(51)49-29-27-48(28-30-49)34-35-14-18-39(19-15-35)43(50)45-32-42(37-10-5-3-6-11-37)38-12-7-4-8-13-38/h3-8,10-21,40,42H,9,22-34H2,1-2H3,(H,45,50).
What are the key properties of 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide?
4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide has a molecular weight of 701.96 g/mol, XLogP of 6.14, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide is sourced from PubChem (CID 20754563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).