1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea

C19H18Cl3N5O3 — CID 145498257

IUPAC1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea
SMILESC=C/C=C(/Cl)N(C(=O)Nc1c(C)cc(Cl)cc1C(=O)NNOC)c1ncccc1Cl
InChIInChI=1S/C19H18Cl3N5O3/c1-4-6-15(22)27(17-14(21)7-5-8-23-17)19(29)24-16-11(2)9-12(20)10-13(16)18(28)25-26-30-3/h4-10,26H,1H2,2-3H3,(H,24,29)(H,25,28)/b15-6-
InChIKeyIFEZINWCCGIZJA-UUASQNMZSA-N
MW470.74 g/mol
LogP4.80
Rot. Bonds7

About 1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea

1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea (PubChem CID 145498257) has the molecular formula C19H18Cl3N5O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea
PubChem CID145498257
Molecular FormulaC19H18Cl3N5O3
Molecular Weight470.74 g/mol
Exact Mass469.05
IUPAC Name1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea
SMILESC=C/C=C(/Cl)N(C(=O)Nc1c(C)cc(Cl)cc1C(=O)NNOC)c1ncccc1Cl
InChIInChI=1S/C19H18Cl3N5O3/c1-4-6-15(22)27(17-14(21)7-5-8-23-17)19(29)24-16-11(2)9-12(20)10-13(16)18(28)25-26-30-3/h4-10,26H,1H2,2-3H3,(H,24,29)(H,25,28)/b15-6-
InChIKeyIFEZINWCCGIZJA-UUASQNMZSA-N
XLogP4.80
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.74
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium
CID 145498302
methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate
CID 59286838
5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol
CID 143398588
5-N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-N-methylpyrazole-3,5-dicarboxamide
CID 50907759
2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide
CID 89202844
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate
CID 143476046
1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(methoxyamino)carbamoyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 145498245
N-[4-chloro-2-[[(3E)-3-methoxyiminopropyl]carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-5-carboxamide
CID 78320038
5-chloro-N-[4-chloro-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrrole-2-carboxamide
CID 58202359
N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylmethyl)pyrazole-5-carboxamide
CID 150740262
2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide
CID 173469407

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea?
The IUPAC name of 1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea (CID 145498257) is 1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea.
What is the SMILES notation for 1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea?
The canonical SMILES for 1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea is C=C/C=C(/Cl)N(C(=O)Nc1c(C)cc(Cl)cc1C(=O)NNOC)c1ncccc1Cl.
What is the InChIKey of 1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea?
The InChIKey is IFEZINWCCGIZJA-UUASQNMZSA-N. The full InChI is InChI=1S/C19H18Cl3N5O3/c1-4-6-15(22)27(17-14(21)7-5-8-23-17)19(29)24-16-11(2)9-12(20)10-13(16)18(28)25-26-30-3/h4-10,26H,1H2,2-3H3,(H,24,29)(H,25,28)/b15-6-.
What are the key properties of 1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea?
1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea has a molecular weight of 470.74 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea is sourced from PubChem (CID 145498257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).