1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea

C12H25N3O — CID 47448512

IUPAC1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
SMILESCC(C)NC(=O)NCC1CCN(C(C)C)C1
InChIInChI=1S/C12H25N3O/c1-9(2)14-12(16)13-7-11-5-6-15(8-11)10(3)4/h9-11H,5-8H2,1-4H3,(H2,13,14,16)
InChIKeyDDNXKMWNAYYJIP-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.42
Rot. Bonds4

About 1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea

1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea (PubChem CID 47448512) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
PubChem CID47448512
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
SMILESCC(C)NC(=O)NCC1CCN(C(C)C)C1
InChIInChI=1S/C12H25N3O/c1-9(2)14-12(16)13-7-11-5-6-15(8-11)10(3)4/h9-11H,5-8H2,1-4H3,(H2,13,14,16)
InChIKeyDDNXKMWNAYYJIP-UHFFFAOYSA-N
XLogP1.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea (CID 47448512) is 1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea is CC(C)NC(=O)NCC1CCN(C(C)C)C1.
What is the InChIKey of 1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
The InChIKey is DDNXKMWNAYYJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-9(2)14-12(16)13-7-11-5-6-15(8-11)10(3)4/h9-11H,5-8H2,1-4H3,(H2,13,14,16).
What are the key properties of 1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea?
1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea has a molecular weight of 227.35 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 47448512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).