ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate

C28H34N8O2 — CID 89172211

IUPACethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
SMILESC=C(/N=C/C=C\N)c1cc(-c2ccc(CN3CCN(C4CC4)CC3)nc2)cc2[nH]c(NC(=O)OCC)nc12
InChIInChI=1S/C28H34N8O2/c1-3-38-28(37)34-27-32-25-16-21(15-24(26(25)33-27)19(2)30-10-4-9-29)20-5-6-22(31-17-20)18-35-11-13-36(14-12-35)23-7-8-23/h4-6,9-10,15-17,23H,2-3,7-8,11-14,18,29H2,1H3,(H2,32,33,34,37)/b9-4-,30-10+
InChIKeyVWBKJUYZKGOXNT-HCRBKPCMSA-N
MW514.63 g/mol
LogP3.99
Rot. Bonds9

About ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate

ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 89172211) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID89172211
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Nameethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
SMILESC=C(/N=C/C=C\N)c1cc(-c2ccc(CN3CCN(C4CC4)CC3)nc2)cc2[nH]c(NC(=O)OCC)nc12
InChIInChI=1S/C28H34N8O2/c1-3-38-28(37)34-27-32-25-16-21(15-24(26(25)33-27)19(2)30-10-4-9-29)20-5-6-22(31-17-20)18-35-11-13-36(14-12-35)23-7-8-23/h4-6,9-10,15-17,23H,2-3,7-8,11-14,18,29H2,1H3,(H2,32,33,34,37)/b9-4-,30-10+
InChIKeyVWBKJUYZKGOXNT-HCRBKPCMSA-N
XLogP3.99
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate (CID 89172211) is ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate is C=C(/N=C/C=C\N)c1cc(-c2ccc(CN3CCN(C4CC4)CC3)nc2)cc2[nH]c(NC(=O)OCC)nc12.
What is the InChIKey of ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is VWBKJUYZKGOXNT-HCRBKPCMSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-3-38-28(37)34-27-32-25-16-21(15-24(26(25)33-27)19(2)30-10-4-9-29)20-5-6-22(31-17-20)18-35-11-13-36(14-12-35)23-7-8-23/h4-6,9-10,15-17,23H,2-3,7-8,11-14,18,29H2,1H3,(H2,32,33,34,37)/b9-4-,30-10+.
What are the key properties of ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 514.63 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]-6-[6-[(4-cyclopropylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 89172211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).