[[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate

C14H19ClN4O3 — CID 4888711

IUPAC[[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate
SMILESCNC(=O)ON=C(C)C(C)(C)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O3/c1-9(19-22-13(21)16-4)14(2,3)18-12(20)17-11-7-5-10(15)6-8-11/h5-8H,1-4H3,(H,16,21)(H2,17,18,20)
InChIKeyHLTQNYJTAMFQQB-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.97
Rot. Bonds4

About [[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate

[[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate (PubChem CID 4888711) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is [[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate.

Molecular Properties

Compound Name[[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate
PubChem CID4888711
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Name[[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate
SMILESCNC(=O)ON=C(C)C(C)(C)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O3/c1-9(19-22-13(21)16-4)14(2,3)18-12(20)17-11-7-5-10(15)6-8-11/h5-8H,1-4H3,(H,16,21)(H2,17,18,20)
InChIKeyHLTQNYJTAMFQQB-UHFFFAOYSA-N
XLogP2.97
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate
CID 23260812
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
N-[4-[2-(4-chlorophenyl)propan-2-ylcarbamoylamino]phenyl]acetamide
CID 113216358
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
[(E)-[3-methyl-3-(methylcarbamoylamino)butan-2-ylidene]amino] N-ethylcarbamate
CID 7639690
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340
1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)urea
CID 10066373
1-(4-chlorophenyl)-3-[2-(3-chlorophenyl)propan-2-yl]urea
CID 110446838
1-[2-(4-chlorophenyl)propan-2-yl]-3-(4-propan-2-yloxyphenyl)urea
CID 113216348
1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea
CID 135238973
1-(4-chlorophenyl)-3-(1-hydroxy-2-phenylpropan-2-yl)urea
CID 115621952
[4-[(4-chlorophenyl)carbamoylamino]phenyl] N-(4-chlorophenyl)carbamate
CID 1381182

Frequently Asked Questions

What is the IUPAC name of [[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate?
The IUPAC name of [[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate (CID 4888711) is [[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate.
What is the SMILES notation for [[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate?
The canonical SMILES for [[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate is CNC(=O)ON=C(C)C(C)(C)NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate?
The InChIKey is HLTQNYJTAMFQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c1-9(19-22-13(21)16-4)14(2,3)18-12(20)17-11-7-5-10(15)6-8-11/h5-8H,1-4H3,(H,16,21)(H2,17,18,20).
What are the key properties of [[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate?
[[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate has a molecular weight of 326.78 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate is sourced from PubChem (CID 4888711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).