N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide

C33H32N4O4 — CID 141132271

IUPACN-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide
SMILESO=C(CCc1ccc(N(C(=O)c2ccccc2)c2ccccn2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C33H32N4O4/c38-32(36-20-18-35(19-21-36)23-26-11-15-29-30(22-26)41-24-40-29)16-12-25-9-13-28(14-10-25)37(31-8-4-5-17-34-31)33(39)27-6-2-1-3-7-27/h1-11,13-15,17,22H,12,16,18-21,23-24H2
InChIKeyVVSQKIZPPYSGQH-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.07
Rot. Bonds8

About N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide

N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide (PubChem CID 141132271) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide
PubChem CID141132271
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC NameN-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide
SMILESO=C(CCc1ccc(N(C(=O)c2ccccc2)c2ccccn2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C33H32N4O4/c38-32(36-20-18-35(19-21-36)23-26-11-15-29-30(22-26)41-24-40-29)16-12-25-9-13-28(14-10-25)37(31-8-4-5-17-34-31)33(39)27-6-2-1-3-7-27/h1-11,13-15,17,22H,12,16,18-21,23-24H2
InChIKeyVVSQKIZPPYSGQH-UHFFFAOYSA-N
XLogP5.07
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-Pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 591105
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(phenylcarbonyl)-2-piperazineacetamide
CID 16114868
N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 3413292
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-methoxybenzyl)pyrimidine
CID 44588468
2-(benzo[d][1,3]dioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)nicotinamide
CID 10138086
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 46886477
2-[(3-Amino-4-methylphenyl)amino]-N-[5-[(1,3-benzodioxol-5-ylcarbonyl)amino]-2-methylphenyl]-4-(methylamino)-5-pyrimidinecarboxamide
CID 122633892
N-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-N'-pyridin-2-yl-N-m-tolyl-succinamide
CID 645066
Pentanedioic acid benzo[1,3]dioxol-5-ylmethyl-cyclohexylcarbamoylmethyl-amide pyridin-2-ylamide
CID 648807
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-(2-pyridinyl)piperazine
CID 2916912
methyl N-(1,3-benzodioxol-5-ylcarbonyl)-N-2-pyridinyl-beta-alaninate
CID 2947688
N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 3241850

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide (CID 141132271) is N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide is O=C(CCc1ccc(N(C(=O)c2ccccc2)c2ccccn2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide?
The InChIKey is VVSQKIZPPYSGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c38-32(36-20-18-35(19-21-36)23-26-11-15-29-30(22-26)41-24-40-29)16-12-25-9-13-28(14-10-25)37(31-8-4-5-17-34-31)33(39)27-6-2-1-3-7-27/h1-11,13-15,17,22H,12,16,18-21,23-24H2.
What are the key properties of N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide?
N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide has a molecular weight of 548.64 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]phenyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 141132271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).