(1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen

C27H39N5O3 — CID 145364902

IUPAC(1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen
SMILESCCCCCCOc1ccc2c(c1)ncn2-c1ccc(NC(=O)/N=C(N)/C=C(\O)C(C)(C)C)cc1.[H][H].[H][H]
InChIInChI=1S/C27H35N5O3.2H2/c1-5-6-7-8-15-35-21-13-14-23-22(16-21)29-18-32(23)20-11-9-19(10-12-20)30-26(34)31-25(28)17-24(33)27(2,3)4;;/h9-14,16-18,33H,5-8,15H2,1-4H3,(H3,28,30,31,34);2*1H/b24-17-;;
InChIKeyLDTUXYPFNMXQEC-PQEMCYEJSA-N
MW481.64 g/mol
LogP6.85
Rot. Bonds9

About (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen

(1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen (PubChem CID 145364902) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen.

Molecular Properties

Compound Name(1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen
PubChem CID145364902
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name(1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen
SMILESCCCCCCOc1ccc2c(c1)ncn2-c1ccc(NC(=O)/N=C(N)/C=C(\O)C(C)(C)C)cc1.[H][H].[H][H]
InChIInChI=1S/C27H35N5O3.2H2/c1-5-6-7-8-15-35-21-13-14-23-22(16-21)29-18-32(23)20-11-9-19(10-12-20)30-26(34)31-25(28)17-24(33)27(2,3)4;;/h9-14,16-18,33H,5-8,15H2,1-4H3,(H3,28,30,31,34);2*1H/b24-17-;;
InChIKeyLDTUXYPFNMXQEC-PQEMCYEJSA-N
XLogP6.85
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-hexoxybenzimidazol-1-yl)aniline
CID 130424399
[4-(5-ethoxybenzimidazol-1-yl)phenyl]carbamic acid
CID 137375457
phenyl N-[4-[5-(2-methoxyethoxy)benzimidazol-1-yl]phenyl]carbamate
CID 130424447
phenyl N-[4-(5-ethoxybenzimidazol-1-yl)phenyl]carbamate
CID 174930301
2-(5-hexoxybenzimidazol-1-yl)acetic acid
CID 135220960
5-amino-3-tert-butyl-N-[4-[5-(2-morpholin-4-ylethoxy)benzimidazol-1-yl]phenyl]pyrazole-1-carboxamide
CID 130424549
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424450
tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate
CID 162680554
4-[5-(2-methoxyethoxy)benzimidazol-1-yl]aniline
CID 130424385
N,N-dimethyl-4-(1-phenylbenzimidazol-5-yl)oxybutan-1-amine;dihydrochloride
CID 22004137
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N-[4-(benzimidazol-1-yl)phenyl]butanamide
CID 17479709

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen?
The IUPAC name of (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen (CID 145364902) is (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen.
What is the SMILES notation for (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen?
The canonical SMILES for (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen is CCCCCCOc1ccc2c(c1)ncn2-c1ccc(NC(=O)/N=C(N)/C=C(\O)C(C)(C)C)cc1.[H][H].[H][H].
What is the InChIKey of (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen?
The InChIKey is LDTUXYPFNMXQEC-PQEMCYEJSA-N. The full InChI is InChI=1S/C27H35N5O3.2H2/c1-5-6-7-8-15-35-21-13-14-23-22(16-21)29-18-32(23)20-11-9-19(10-12-20)30-26(34)31-25(28)17-24(33)27(2,3)4;;/h9-14,16-18,33H,5-8,15H2,1-4H3,(H3,28,30,31,34);2*1H/b24-17-;;.
What are the key properties of (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen?
(1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen has a molecular weight of 481.64 g/mol, XLogP of 6.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-3-[4-(5-hexoxybenzimidazol-1-yl)phenyl]urea;molecular hydrogen is sourced from PubChem (CID 145364902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).