1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea

C20H32N4O — CID 95150446

IUPAC1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCC(C)N1CCC[C@@H](CNC(=O)Nc2cccc(N3CCCC3)c2)C1
InChIInChI=1S/C20H32N4O/c1-16(2)24-12-6-7-17(15-24)14-21-20(25)22-18-8-5-9-19(13-18)23-10-3-4-11-23/h5,8-9,13,16-17H,3-4,6-7,10-12,14-15H2,1-2H3,(H2,21,22,25)/t17-/m0/s1
InChIKeyNYLZRRZGTQSYED-KRWDZBQOSA-N
MW344.50 g/mol
LogP3.53
Rot. Bonds5

About 1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea

1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea (PubChem CID 95150446) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea
PubChem CID95150446
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCC(C)N1CCC[C@@H](CNC(=O)Nc2cccc(N3CCCC3)c2)C1
InChIInChI=1S/C20H32N4O/c1-16(2)24-12-6-7-17(15-24)14-21-20(25)22-18-8-5-9-19(13-18)23-10-3-4-11-23/h5,8-9,13,16-17H,3-4,6-7,10-12,14-15H2,1-2H3,(H2,21,22,25)/t17-/m0/s1
InChIKeyNYLZRRZGTQSYED-KRWDZBQOSA-N
XLogP3.53
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
CID 47085310
N-[3-[[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoylamino]methyl]phenyl]acetamide
CID 95598555
1-(4-acetylphenyl)-3-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]urea
CID 95200748
1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
CID 52738068
(2R)-2-[(3R)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]propanamide
CID 95144992
1-(2-methoxyphenyl)-3-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]urea
CID 94800132
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
1-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylphenyl)urea
CID 60572820
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 47455465
N-[2-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoylamino]ethyl]benzamide
CID 95977877
1-(3-hydroxybutyl)-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111443368
1-(3-morpholin-4-ylphenyl)-3-(1-propan-2-ylpyrrolidin-3-yl)urea
CID 167749594

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea (CID 95150446) is 1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea is CC(C)N1CCC[C@@H](CNC(=O)Nc2cccc(N3CCCC3)c2)C1.
What is the InChIKey of 1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The InChIKey is NYLZRRZGTQSYED-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O/c1-16(2)24-12-6-7-17(15-24)14-21-20(25)22-18-8-5-9-19(13-18)23-10-3-4-11-23/h5,8-9,13,16-17H,3-4,6-7,10-12,14-15H2,1-2H3,(H2,21,22,25)/t17-/m0/s1.
What are the key properties of 1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 344.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 95150446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).