3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate

C14H21N3O3 — CID 135481152

IUPAC3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate
SMILESCOc1cccc(/N=C(\N)NC(=O)OCCC(C)C)c1
InChIInChI=1S/C14H21N3O3/c1-10(2)7-8-20-14(18)17-13(15)16-11-5-4-6-12(9-11)19-3/h4-6,9-10H,7-8H2,1-3H3,(H3,15,16,17,18)
InChIKeyYWGJVTHWBRTGOD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.41
Rot. Bonds5

About 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate

3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate (PubChem CID 135481152) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Name3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate
PubChem CID135481152
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate
SMILESCOc1cccc(/N=C(\N)NC(=O)OCCC(C)C)c1
InChIInChI=1S/C14H21N3O3/c1-10(2)7-8-20-14(18)17-13(15)16-11-5-4-6-12(9-11)19-3/h4-6,9-10H,7-8H2,1-3H3,(H3,15,16,17,18)
InChIKeyYWGJVTHWBRTGOD-UHFFFAOYSA-N
XLogP2.41
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate
CID 135454776
2-(3-methoxyphenyl)guanidine;nitrous acid
CID 86595100
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
3-methylbutyl N-carbamoylcarbamate
CID 3027873
ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate
CID 60992871
2-(3-methoxyphenyl)guanidine;nitric acid
CID 67005874
3-methoxybutyl 3-methoxybenzoate
CID 71869294
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
2-ethoxyethyl N-(3-methoxybenzoyl)-N'-(3-methylbutyl)carbamimidate
CID 7338069
2-(3-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 43112828
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
CID 17339373

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate?
The IUPAC name of 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate (CID 135481152) is 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate.
What is the SMILES notation for 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate?
The canonical SMILES for 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate is COc1cccc(/N=C(\N)NC(=O)OCCC(C)C)c1.
What is the InChIKey of 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate?
The InChIKey is YWGJVTHWBRTGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)7-8-20-14(18)17-13(15)16-11-5-4-6-12(9-11)19-3/h4-6,9-10H,7-8H2,1-3H3,(H3,15,16,17,18).
What are the key properties of 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate?
3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate is sourced from PubChem (CID 135481152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).