(Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid

C22H25N3O6 — CID 70358851

IUPAC(Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid
SMILESCCCCOc1ccccc1NC(=O)C1CCc2c(ncn2/C(=C\C(=O)O)C(=O)O)C1
InChIInChI=1S/C22H25N3O6/c1-2-3-10-31-19-7-5-4-6-15(19)24-21(28)14-8-9-17-16(11-14)23-13-25(17)18(22(29)30)12-20(26)27/h4-7,12-14H,2-3,8-11H2,1H3,(H,24,28)(H,26,27)(H,29,30)/b18-12-
InChIKeyYHDPIPIWIIUAJL-PDGQHHTCSA-N
MW427.46 g/mol
LogP2.82
Rot. Bonds9

About (Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid

(Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid (PubChem CID 70358851) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid
PubChem CID70358851
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name(Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid
SMILESCCCCOc1ccccc1NC(=O)C1CCc2c(ncn2/C(=C\C(=O)O)C(=O)O)C1
InChIInChI=1S/C22H25N3O6/c1-2-3-10-31-19-7-5-4-6-15(19)24-21(28)14-8-9-17-16(11-14)23-13-25(17)18(22(29)30)12-20(26)27/h4-7,12-14H,2-3,8-11H2,1H3,(H,24,28)(H,26,27)(H,29,30)/b18-12-
InChIKeyYHDPIPIWIIUAJL-PDGQHHTCSA-N
XLogP2.82
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-butoxyphenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55906919
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
N-(2-ethylquinolin-4-yl)-1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide
CID 167767065
N-(2-butoxyphenyl)propanamide
CID 15943029
N-[(2-butoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 17087162
1,3-bis(2-butoxyphenyl)urea
CID 17170447
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
N-(2-butoxyphenyl)-6-methylpiperidine-2-carboxamide
CID 54856149
N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxamide
CID 166381252
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022
(E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid
CID 82335484

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid (CID 70358851) is (Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid is CCCCOc1ccccc1NC(=O)C1CCc2c(ncn2/C(=C\C(=O)O)C(=O)O)C1.
What is the InChIKey of (Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid?
The InChIKey is YHDPIPIWIIUAJL-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-2-3-10-31-19-7-5-4-6-15(19)24-21(28)14-8-9-17-16(11-14)23-13-25(17)18(22(29)30)12-20(26)27/h4-7,12-14H,2-3,8-11H2,1H3,(H,24,28)(H,26,27)(H,29,30)/b18-12-.
What are the key properties of (Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid?
(Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid has a molecular weight of 427.46 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[5-[(2-butoxyphenyl)carbamoyl]-4,5,6,7-tetrahydrobenzimidazol-1-yl]but-2-enedioic acid is sourced from PubChem (CID 70358851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).