[N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate

C15H21N3O3 — CID 22295869

IUPAC[N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate
SMILESCCC(CC)C(=O)/N=C(\N)OC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C15H21N3O3/c1-4-11(5-2)13(19)18-14(16)21-15(20)17-12-8-6-10(3)7-9-12/h6-9,11H,4-5H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyPFPUFZLVLKVOHV-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.82
Rot. Bonds4

About [N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate

[N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate (PubChem CID 22295869) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate
PubChem CID22295869
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate
SMILESCCC(CC)C(=O)/N=C(\N)OC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C15H21N3O3/c1-4-11(5-2)13(19)18-14(16)21-15(20)17-12-8-6-10(3)7-9-12/h6-9,11H,4-5H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyPFPUFZLVLKVOHV-UHFFFAOYSA-N
XLogP2.82
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate
CID 68500642
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
[(Z)-1-chloropropylideneamino] N-(4-methylphenyl)carbamate
CID 177405646
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
amino N-(4-methylphenyl)carbamate
CID 22737872
2-ethoxyethyl N-(4-methylphenyl)carbamate
CID 4614670
ethyl N-[4-(pentan-3-ylamino)phenyl]carbamate
CID 43703992
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
[(2R)-2,3-dimethylbutyl] N-(4-methylphenyl)carbamate;molecular hydrogen
CID 155739096
ethyl N-[4-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]phenyl]carbamate
CID 9155973
2-methylpropyl N-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]carbamate
CID 18877627

Frequently Asked Questions

What is the IUPAC name of [N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate?
The IUPAC name of [N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate (CID 22295869) is [N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate is CCC(CC)C(=O)/N=C(\N)OC(=O)Nc1ccc(C)cc1.
What is the InChIKey of [N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate?
The InChIKey is PFPUFZLVLKVOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-4-11(5-2)13(19)18-14(16)21-15(20)17-12-8-6-10(3)7-9-12/h6-9,11H,4-5H2,1-3H3,(H,17,20)(H2,16,18,19).
What are the key properties of [N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate?
[N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 22295869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).