N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide

C29H31N5O8 — CID 124530056

IUPACN-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C\c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C29H31N5O8/c1-38-26-14-21(15-27(39-2)28(26)40-3)29(35)31-30-16-19-4-6-22(23(12-19)34(36)37)33-10-8-32(9-11-33)17-20-5-7-24-25(13-20)42-18-41-24/h4-7,12-16H,8-11,17-18H2,1-3H3,(H,31,35)/b30-16-
InChIKeyJJQWRYMQMRCHHI-UHBFCERESA-N
MW577.59 g/mol
LogP3.44
Rot. Bonds10

About N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide

N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 124530056) has the molecular formula C29H31N5O8 and a molecular weight of 577.59 g/mol. Its IUPAC name is N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide
PubChem CID124530056
Molecular FormulaC29H31N5O8
Molecular Weight577.59 g/mol
Exact Mass577.22
IUPAC NameN-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C\c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C29H31N5O8/c1-38-26-14-21(15-27(39-2)28(26)40-3)29(35)31-30-16-19-4-6-22(23(12-19)34(36)37)33-10-8-32(9-11-33)17-20-5-7-24-25(13-20)42-18-41-24/h4-7,12-16H,8-11,17-18H2,1-3H3,(H,31,35)/b30-16-
InChIKeyJJQWRYMQMRCHHI-UHBFCERESA-N
XLogP3.44
TPSA137.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6264010
2-[(2Z)-2-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylidene]hydrazinyl]-N-butyl-N-ethyl-5-nitrobenzenesulfonamide
CID 99658036
N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4988714
N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
CID 40571645
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479
4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 5064024
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 137180690

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide (CID 124530056) is N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/N=C\c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide?
The InChIKey is JJQWRYMQMRCHHI-UHBFCERESA-N. The full InChI is InChI=1S/C29H31N5O8/c1-38-26-14-21(15-27(39-2)28(26)40-3)29(35)31-30-16-19-4-6-22(23(12-19)34(36)37)33-10-8-32(9-11-33)17-20-5-7-24-25(13-20)42-18-41-24/h4-7,12-16H,8-11,17-18H2,1-3H3,(H,31,35)/b30-16-.
What are the key properties of N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide?
N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide has a molecular weight of 577.59 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 124530056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).