1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea

C16H25N3O2 — CID 97222637

IUPAC1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESC[C@@H](O)CCN(C)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C16H25N3O2/c1-13(20)8-11-18(2)16(21)17-14-6-5-7-15(12-14)19-9-3-4-10-19/h5-7,12-13,20H,3-4,8-11H2,1-2H3,(H,17,21)/t13-/m1/s1
InChIKeyNAXKLPINVBFGOW-CYBMUJFWSA-N
MW291.40 g/mol
LogP2.52
Rot. Bonds5

About 1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea

1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea (PubChem CID 97222637) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
PubChem CID97222637
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESC[C@@H](O)CCN(C)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C16H25N3O2/c1-13(20)8-11-18(2)16(21)17-14-6-5-7-15(12-14)19-9-3-4-10-19/h5-7,12-13,20H,3-4,8-11H2,1-2H3,(H,17,21)/t13-/m1/s1
InChIKeyNAXKLPINVBFGOW-CYBMUJFWSA-N
XLogP2.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 122078062
1-methyl-3-(3-pyrrolidin-1-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 84598426
1-[(3S)-3-hydroxybutyl]-1-methyl-3-[3-[(1R)-1-methylsulfanylethyl]phenyl]urea
CID 97019573
2-methyl-N-(3-piperidin-1-ylphenyl)propanamide
CID 47379438
4-amino-2-methyl-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 80542782
4-amino-N-[3-(azepan-1-yl)phenyl]pentanamide
CID 120565751
1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
CID 52738068
3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea
CID 111453660
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
5-amino-2-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 104684218
1-(3-hydroxybutyl)-1-methyl-3-[3-(2-methylprop-2-enoxy)phenyl]urea
CID 111579005
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
CID 119892187

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea (CID 97222637) is 1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea is C[C@@H](O)CCN(C)C(=O)Nc1cccc(N2CCCC2)c1.
What is the InChIKey of 1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea?
The InChIKey is NAXKLPINVBFGOW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(20)8-11-18(2)16(21)17-14-6-5-7-15(12-14)19-9-3-4-10-19/h5-7,12-13,20H,3-4,8-11H2,1-2H3,(H,17,21)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea?
1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 291.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 97222637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).