ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate

C22H29ClN6O4 — CID 59421739

IUPACethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1nc(NC(=O)Nc2ccc(Cl)cc2C)cn1CC=C(C)C
InChIInChI=1S/C22H29ClN6O4/c1-5-33-22(32)25-10-9-24-20(30)19-27-18(13-29(19)11-8-14(2)3)28-21(31)26-17-7-6-16(23)12-15(17)4/h6-8,12-13H,5,9-11H2,1-4H3,(H,24,30)(H,25,32)(H2,26,28,31)
InChIKeyONXBSMUZFHZUJO-UHFFFAOYSA-N
MW476.97 g/mol
LogP3.93
Rot. Bonds9

About ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate

ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate (PubChem CID 59421739) has the molecular formula C22H29ClN6O4 and a molecular weight of 476.97 g/mol. Its IUPAC name is ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate
PubChem CID59421739
Molecular FormulaC22H29ClN6O4
Molecular Weight476.97 g/mol
Exact Mass476.19
IUPAC Nameethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1nc(NC(=O)Nc2ccc(Cl)cc2C)cn1CC=C(C)C
InChIInChI=1S/C22H29ClN6O4/c1-5-33-22(32)25-10-9-24-20(30)19-27-18(13-29(19)11-8-14(2)3)28-21(31)26-17-7-6-16(23)12-15(17)4/h6-8,12-13H,5,9-11H2,1-4H3,(H,24,30)(H,25,32)(H2,26,28,31)
InChIKeyONXBSMUZFHZUJO-UHFFFAOYSA-N
XLogP3.93
TPSA126.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
CID 4307615
ethyl N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 108573417
2-(2-bromoacetyl)oxyethyl 4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylate
CID 59421785
[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl] hydrogen carbonate
CID 67454761
1-(4-chloro-2-methylphenyl)-3-(2-ethoxyphenyl)urea
CID 108991826
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
ethyl N-[2-(N-acetyl-4-chloro-2-methylanilino)ethyl]carbamate
CID 113059937
6-N-(4-chloro-2-methylphenyl)-2-N-(3-methylbutyl)pyridine-2,6-dicarboxamide
CID 109099370
6-(4-chloro-2-methylanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360296
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
1-(4-chloro-2-methylphenyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892964

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate (CID 59421739) is ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)c1nc(NC(=O)Nc2ccc(Cl)cc2C)cn1CC=C(C)C.
What is the InChIKey of ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is ONXBSMUZFHZUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O4/c1-5-33-22(32)25-10-9-24-20(30)19-27-18(13-29(19)11-8-14(2)3)28-21(31)26-17-7-6-16(23)12-15(17)4/h6-8,12-13H,5,9-11H2,1-4H3,(H,24,30)(H,25,32)(H2,26,28,31).
What are the key properties of ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate?
ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 476.97 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-[(4-chloro-2-methylphenyl)carbamoylamino]-1-(3-methylbut-2-enyl)imidazole-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 59421739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).