1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

C21H28N4O — CID 42954515

IUPAC1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESCC(CCc1ccccc1)NC(=O)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H28N4O/c1-17(9-10-18-7-3-2-4-8-18)24-21(26)23-16-19-11-12-22-20(15-19)25-13-5-6-14-25/h2-4,7-8,11-12,15,17H,5-6,9-10,13-14,16H2,1H3,(H2,23,24,26)
InChIKeyVUTIOXSQFONPEG-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.50
Rot. Bonds7

About 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (PubChem CID 42954515) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
PubChem CID42954515
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESCC(CCc1ccccc1)NC(=O)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H28N4O/c1-17(9-10-18-7-3-2-4-8-18)24-21(26)23-16-19-11-12-22-20(15-19)25-13-5-6-14-25/h2-4,7-8,11-12,15,17H,5-6,9-10,13-14,16H2,1H3,(H2,23,24,26)
InChIKeyVUTIOXSQFONPEG-UHFFFAOYSA-N
XLogP3.50
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-[(2R)-1-(furan-2-yl)propan-2-yl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 94030410
1-(1-hydroxy-4-methylpentan-3-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111504417
2-(benzylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 37313326
1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea
CID 42891763
propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate
CID 86898981
1-(2-methylsulfanylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 87003359
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-hydroxypentan-3-yl)urea
CID 111455369
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612
2-hydroxy-2-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 111432227
2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 134004428
1-(2-ethylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 50830250

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (CID 42954515) is 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is CC(CCc1ccccc1)NC(=O)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is VUTIOXSQFONPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-17(9-10-18-7-3-2-4-8-18)24-21(26)23-16-19-11-12-22-20(15-19)25-13-5-6-14-25/h2-4,7-8,11-12,15,17H,5-6,9-10,13-14,16H2,1H3,(H2,23,24,26).
What are the key properties of 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 352.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 42954515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).