1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea

C30H34N6O3 — CID 142995910

IUPAC1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESC/C=C\C(=N/CC)c1cc(-c2cc(C)n(Cc3cccc(OC)c3)c(=O)c2)cc2[nH]c(NC(=O)NCC)nc12
InChIInChI=1S/C30H34N6O3/c1-6-10-25(31-7-2)24-15-22(16-26-28(24)34-29(33-26)35-30(38)32-8-3)21-13-19(4)36(27(37)17-21)18-20-11-9-12-23(14-20)39-5/h6,9-17H,7-8,18H2,1-5H3,(H3,32,33,34,35,38)/b10-6-,31-25+
InChIKeyPXHKHFJOORVUHO-RFDIMNDRSA-N
MW526.64 g/mol
LogP5.28
Rot. Bonds9

About 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea (PubChem CID 142995910) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea
PubChem CID142995910
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESC/C=C\C(=N/CC)c1cc(-c2cc(C)n(Cc3cccc(OC)c3)c(=O)c2)cc2[nH]c(NC(=O)NCC)nc12
InChIInChI=1S/C30H34N6O3/c1-6-10-25(31-7-2)24-15-22(16-26-28(24)34-29(33-26)35-30(38)32-8-3)21-13-19(4)36(27(37)17-21)18-20-11-9-12-23(14-20)39-5/h6,9-17H,7-8,18H2,1-5H3,(H3,32,33,34,35,38)/b10-6-,31-25+
InChIKeyPXHKHFJOORVUHO-RFDIMNDRSA-N
XLogP5.28
TPSA113.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-(6-methoxy-4-pyrazol-1-yl-1H-benzimidazol-2-yl)urea
CID 16717969
1-[6-(2,6-dimethoxyphenyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 71655403
1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea
CID 90785547
CID 89324885
CID 89324885
1-ethyl-3-(4-phenylmethoxy-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 21366049
methyl 2-(1-benzyl-2-methyl-6-oxo-4-pyridinyl)-4-methoxybenzoate
CID 169227211
1-ethyl-3-[6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-1H-benzimidazol-2-yl]urea
CID 89325080
N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-2-(3-methoxyphenyl)acetamide
CID 53011843
1-ethyl-3-[5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]urea
CID 75474473
ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 162202937
1-ethyl-3-(4-imidazo[1,2-a]pyridin-2-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 71232480
1-[6-(3-ethylphenoxy)-1H-benzimidazol-2-yl]-3-methylurea
CID 118709938

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea (CID 142995910) is 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea is C/C=C\C(=N/CC)c1cc(-c2cc(C)n(Cc3cccc(OC)c3)c(=O)c2)cc2[nH]c(NC(=O)NCC)nc12.
What is the InChIKey of 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea?
The InChIKey is PXHKHFJOORVUHO-RFDIMNDRSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-6-10-25(31-7-2)24-15-22(16-26-28(24)34-29(33-26)35-30(38)32-8-3)21-13-19(4)36(27(37)17-21)18-20-11-9-12-23(14-20)39-5/h6,9-17H,7-8,18H2,1-5H3,(H3,32,33,34,35,38)/b10-6-,31-25+.
What are the key properties of 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea has a molecular weight of 526.64 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 142995910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).