3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate

C14H21N3O3 — CID 135454776

IUPAC3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate
SMILESCOc1ccc(/N=C(\N)NC(=O)OCCC(C)C)cc1
InChIInChI=1S/C14H21N3O3/c1-10(2)8-9-20-14(18)17-13(15)16-11-4-6-12(19-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H3,15,16,17,18)
InChIKeyLHYJPRCPRPWUEU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.41
Rot. Bonds5

About 3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate

3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate (PubChem CID 135454776) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Name3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate
PubChem CID135454776
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate
SMILESCOc1ccc(/N=C(\N)NC(=O)OCCC(C)C)cc1
InChIInChI=1S/C14H21N3O3/c1-10(2)8-9-20-14(18)17-13(15)16-11-4-6-12(19-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H3,15,16,17,18)
InChIKeyLHYJPRCPRPWUEU-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'}

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Related Compounds

3-methylbutyl N-[N'-(3-methoxyphenyl)carbamimidoyl]carbamate
CID 135481152
[N'-(4-propan-2-yloxyphenyl)carbamimidoyl]urea
CID 136937293
ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
CID 135909466
3-methylbutyl N-carbamoylcarbamate
CID 3027873
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
3-chloro-N-[N'-(4-methoxyphenyl)carbamimidoyl]-5-methylbenzamide;propane
CID 142010859
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
2-(3-methylbutylamino)ethyl 4-methoxybenzoate
CID 82532040
2-(4-methoxyphenyl)guanidine;hydrochloride
CID 22594132
4-[[amino-(4-methoxyphenyl)methylidene]amino]benzoic acid
CID 142079900
2-(4-methoxyphenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 4949852
N'-(4-methoxyphenyl)propanimidamide
CID 63174454

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate?
The IUPAC name of 3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate (CID 135454776) is 3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate.
What is the SMILES notation for 3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate?
The canonical SMILES for 3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate is COc1ccc(/N=C(\N)NC(=O)OCCC(C)C)cc1.
What is the InChIKey of 3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate?
The InChIKey is LHYJPRCPRPWUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)8-9-20-14(18)17-13(15)16-11-4-6-12(19-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H3,15,16,17,18).
What are the key properties of 3-methylbutyl N-[N'-(4-methoxyphenyl)carbamimidoyl]carbamate?
3-methylbutyl N-[N'-(4-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'-(4-methoxyphenyl)carbamimidoyl]carbamate is sourced from PubChem (CID 135454776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).