N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide

C25H26N4O3 — CID 3241850

IUPACN-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N4O3/c30-25(19-8-9-23-24(15-19)32-18-31-23)27-17-22(20-5-4-10-26-16-20)29-13-11-28(12-14-29)21-6-2-1-3-7-21/h1-10,15-16,22H,11-14,17-18H2,(H,27,30)
InChIKeySAPAEMOEEPGPLO-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.10
Rot. Bonds6

About N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3241850) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3241850
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N4O3/c30-25(19-8-9-23-24(15-19)32-18-31-23)27-17-22(20-5-4-10-26-16-20)29-13-11-28(12-14-29)21-6-2-1-3-7-21/h1-10,15-16,22H,11-14,17-18H2,(H,27,30)
InChIKeySAPAEMOEEPGPLO-UHFFFAOYSA-N
XLogP3.10
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Genz-644282
CID 10294813
6'-(2-(1-(Pyridin-2-ylmethyl)piperidin-4-yl)ethyl)spiro[cyClopropane-1,5'-[1,3]dioxolo[4,5-f]isoindol]-7'(6'H)-one
CID 72707125
3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 9803328
(R)-3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 9954942
21-[2-(Ethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 11316140
16,17-Dimethoxy-21-[2-(propan-2-ylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 11351043
N-(3-(4-(piperonyl)piperazin-1-yl)propyl) isonicotinamide
CID 127027739
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127041966
N-[3-(3,4-Dimethoxy-benzoylamino)-propyl]-nicotinamide
CID 6456930
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
3,4-Dimethoxy-N-(3-pyridinylmethyl)benzamide
CID 597002
N-(3-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide
CID 654053

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 3241850) is N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SAPAEMOEEPGPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-25(19-8-9-23-24(15-19)32-18-31-23)27-17-22(20-5-4-10-26-16-20)29-13-11-28(12-14-29)21-6-2-1-3-7-21/h1-10,15-16,22H,11-14,17-18H2,(H,27,30).
What are the key properties of N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3241850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).