1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea

C12H25N3O — CID 165463454

IUPAC1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea
SMILESCC(C)C(C)NC(=O)NCC1(C)CCCN1
InChIInChI=1S/C12H25N3O/c1-9(2)10(3)15-11(16)13-8-12(4)6-5-7-14-12/h9-10,14H,5-8H2,1-4H3,(H2,13,15,16)
InChIKeyNBLXXNYBSDAZOF-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.47
Rot. Bonds4

About 1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea

1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea (PubChem CID 165463454) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea
PubChem CID165463454
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea
SMILESCC(C)C(C)NC(=O)NCC1(C)CCCN1
InChIInChI=1S/C12H25N3O/c1-9(2)10(3)15-11(16)13-8-12(4)6-5-7-14-12/h9-10,14H,5-8H2,1-4H3,(H2,13,15,16)
InChIKeyNBLXXNYBSDAZOF-UHFFFAOYSA-N
XLogP1.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methylpyrrolidin-2-yl)methyl]propanamide
CID 114761754
N-[(2-methylpyrrolidin-2-yl)methyl]prop-2-ynamide
CID 130542642
N-[(2-methylpyrrolidin-2-yl)methyl]hexanamide
CID 114761896
2,3-dimethyl-N-[(2-methylpyrrolidin-2-yl)methyl]butan-1-amine
CID 64599570
3-methyl-3-[(2-methylpyrrolidin-2-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 146143135
N-[(2-methylpyrrolidin-2-yl)methyl]furan-3-carboxamide
CID 114761851
2-methyl-N-[(2-methylpyrrolidin-2-yl)methyl]-2-phenylpropanamide
CID 114761846
N-[(2-methylpyrrolidin-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 114761889
2-fluoro-N-[(2-methylpyrrolidin-2-yl)methyl]benzamide
CID 114761726
2,5-dihydroxy-N-[(2-methylpyrrolidin-2-yl)methyl]benzamide
CID 107721880
N-[(2-methylpyrrolidin-2-yl)methylsulfamoyl]propan-2-amine
CID 114805140
N-[(2-methylpyrrolidin-2-yl)methyl]-2-pyrazol-1-ylacetamide
CID 114761752

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea?
The IUPAC name of 1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea (CID 165463454) is 1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea?
The canonical SMILES for 1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea is CC(C)C(C)NC(=O)NCC1(C)CCCN1.
What is the InChIKey of 1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea?
The InChIKey is NBLXXNYBSDAZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-9(2)10(3)15-11(16)13-8-12(4)6-5-7-14-12/h9-10,14H,5-8H2,1-4H3,(H2,13,15,16).
What are the key properties of 1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea?
1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea has a molecular weight of 227.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-3-[(2-methylpyrrolidin-2-yl)methyl]urea is sourced from PubChem (CID 165463454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).