methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea

C13H28N4O3 — CID 173451617

IUPACmethyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea
SMILESCNC(=O)NC(C)CC(C)C.COC(=O)N=CN(C)C
InChIInChI=1S/C8H18N2O.C5H10N2O2/c1-6(2)5-7(3)10-8(11)9-4;1-7(2)4-6-5(8)9-3/h6-7H,5H2,1-4H3,(H2,9,10,11);4H,1-3H3
InChIKeyBLSVREASOCWUEE-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.69
Rot. Bonds4

About methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea

methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea (PubChem CID 173451617) has the molecular formula C13H28N4O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea.

Molecular Properties

Compound Namemethyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea
PubChem CID173451617
Molecular FormulaC13H28N4O3
Molecular Weight288.39 g/mol
Exact Mass288.22
IUPAC Namemethyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea
SMILESCNC(=O)NC(C)CC(C)C.COC(=O)N=CN(C)C
InChIInChI=1S/C8H18N2O.C5H10N2O2/c1-6(2)5-7(3)10-8(11)9-4;1-7(2)4-6-5(8)9-3/h6-7H,5H2,1-4H3,(H2,9,10,11);4H,1-3H3
InChIKeyBLSVREASOCWUEE-UHFFFAOYSA-N
XLogP1.69
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.69
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

methyl N-(4-methylpentan-2-yl)carbamate
CID 88914319
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 78972526
methyl N-(2-methylpropylidene)carbamate
CID 173382905
[5-[methoxy(methyl)amino]-4-methyl-5-oxopentan-2-yl]carbamic acid
CID 118978249
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
2-(methylamino)-N-(4-methylpentan-2-yl)propanamide
CID 62638556
2-chloro-N-(4-methylpentan-2-ylcarbamoyl)acetamide
CID 43372510
3-methyl-2-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 61198782
(2R)-N,N-dimethyl-2-(methylcarbamoylamino)propanamide
CID 59006567
(2S)-N-formyl-N,4-dimethyl-2-(methylamino)pentanamide
CID 135143266
ethane;formic acid;N-(4-methylpentan-2-yl)acetamide
CID 144674968
(2S)-N,N',4-trimethyl-2-(methylamino)pentanehydrazide
CID 50994387

Frequently Asked Questions

What is the IUPAC name of methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea?
The IUPAC name of methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea (CID 173451617) is methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea.
What is the SMILES notation for methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea?
The canonical SMILES for methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea is CNC(=O)NC(C)CC(C)C.COC(=O)N=CN(C)C.
What is the InChIKey of methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea?
The InChIKey is BLSVREASOCWUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O.C5H10N2O2/c1-6(2)5-7(3)10-8(11)9-4;1-7(2)4-6-5(8)9-3/h6-7H,5H2,1-4H3,(H2,9,10,11);4H,1-3H3.
What are the key properties of methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea?
methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea has a molecular weight of 288.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(dimethylaminomethylidene)carbamate;1-methyl-3-(4-methylpentan-2-yl)urea is sourced from PubChem (CID 173451617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).