N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide

C32H39N7O8 — CID 54770444

IUPACN-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
SMILESCOc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC
InChIInChI=1S/C32H39N7O8/c1-44-27-12-10-22(28(45-2)29(27)46-3)20-38-16-14-37(15-17-38)13-6-18-47-26-11-9-21(30(40)36-32(33)34)19-24(26)35-31(41)23-7-4-5-8-25(23)39(42)43/h4-5,7-12,19H,6,13-18,20H2,1-3H3,(H,35,41)(H4,33,34,36,40)
InChIKeyABJNTKBHLNZIAO-UHFFFAOYSA-N
MW649.71 g/mol
LogP2.87
Rot. Bonds14

About N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide

N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide (PubChem CID 54770444) has the molecular formula C32H39N7O8 and a molecular weight of 649.71 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
PubChem CID54770444
Molecular FormulaC32H39N7O8
Molecular Weight649.71 g/mol
Exact Mass649.29
IUPAC NameN-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
SMILESCOc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC
InChIInChI=1S/C32H39N7O8/c1-44-27-12-10-22(28(45-2)29(27)46-3)20-38-16-14-37(15-17-38)13-6-18-47-26-11-9-21(30(40)36-32(33)34)19-24(26)35-31(41)23-7-4-5-8-25(23)39(42)43/h4-5,7-12,19H,6,13-18,20H2,1-3H3,(H,35,41)(H4,33,34,36,40)
InChIKeyABJNTKBHLNZIAO-UHFFFAOYSA-N
XLogP2.87
TPSA197.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.71
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide (CID 54770444) is N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide is COc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC.
What is the InChIKey of N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
The InChIKey is ABJNTKBHLNZIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O8/c1-44-27-12-10-22(28(45-2)29(27)46-3)20-38-16-14-37(15-17-38)13-6-18-47-26-11-9-21(30(40)36-32(33)34)19-24(26)35-31(41)23-7-4-5-8-25(23)39(42)43/h4-5,7-12,19H,6,13-18,20H2,1-3H3,(H,35,41)(H4,33,34,36,40).
What are the key properties of N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide has a molecular weight of 649.71 g/mol, XLogP of 2.87, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide is sourced from PubChem (CID 54770444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).