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

C34H44N6O6 — CID 54770226

IUPACN-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
SMILESCCc1ccc(C(=O)Nc2cc(C(=O)N=C(N)N)ccc2OCCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1
InChIInChI=1S/C34H44N6O6/c1-5-23-7-9-24(10-8-23)32(41)37-27-21-25(33(42)38-34(35)36)11-13-28(27)46-20-6-15-39-16-18-40(19-17-39)22-26-12-14-29(43-2)31(45-4)30(26)44-3/h7-14,21H,5-6,15-20,22H2,1-4H3,(H,37,41)(H4,35,36,38,42)
InChIKeyPEDLWHVYCCZYHA-UHFFFAOYSA-N
MW632.76 g/mol
LogP3.53
Rot. Bonds14

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

N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide (PubChem CID 54770226) has the molecular formula C34H44N6O6 and a molecular weight of 632.76 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
PubChem CID54770226
Molecular FormulaC34H44N6O6
Molecular Weight632.76 g/mol
Exact Mass632.33
IUPAC NameN-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
SMILESCCc1ccc(C(=O)Nc2cc(C(=O)N=C(N)N)ccc2OCCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1
InChIInChI=1S/C34H44N6O6/c1-5-23-7-9-24(10-8-23)32(41)37-27-21-25(33(42)38-34(35)36)11-13-28(27)46-20-6-15-39-16-18-40(19-17-39)22-26-12-14-29(43-2)31(45-4)30(26)44-3/h7-14,21H,5-6,15-20,22H2,1-4H3,(H,37,41)(H4,35,36,38,42)
InChIKeyPEDLWHVYCCZYHA-UHFFFAOYSA-N
XLogP3.53
TPSA153.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.76
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide (CID 54770226) is N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide is CCc1ccc(C(=O)Nc2cc(C(=O)N=C(N)N)ccc2OCCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1.
What is the InChIKey of N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
The InChIKey is PEDLWHVYCCZYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O6/c1-5-23-7-9-24(10-8-23)32(41)37-27-21-25(33(42)38-34(35)36)11-13-28(27)46-20-6-15-39-16-18-40(19-17-39)22-26-12-14-29(43-2)31(45-4)30(26)44-3/h7-14,21H,5-6,15-20,22H2,1-4H3,(H,37,41)(H4,35,36,38,42).
What are the key properties of N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?
N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide has a molecular weight of 632.76 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide is sourced from PubChem (CID 54770226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).