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

C21H34N4O2 — CID 97437150

IUPAC1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
SMILESCOCCCN1CC[C@@H](CNC(=O)Nc2cccc(N3CCCC3)c2C)C1
InChIInChI=1S/C21H34N4O2/c1-17-19(7-5-8-20(17)25-11-3-4-12-25)23-21(26)22-15-18-9-13-24(16-18)10-6-14-27-2/h5,7-8,18H,3-4,6,9-16H2,1-2H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyYATSOPGBVKPGOE-SFHVURJKSA-N
MW374.53 g/mol
LogP3.08
Rot. Bonds8

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

1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea (PubChem CID 97437150) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
PubChem CID97437150
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
SMILESCOCCCN1CC[C@@H](CNC(=O)Nc2cccc(N3CCCC3)c2C)C1
InChIInChI=1S/C21H34N4O2/c1-17-19(7-5-8-20(17)25-11-3-4-12-25)23-21(26)22-15-18-9-13-24(16-18)10-6-14-27-2/h5,7-8,18H,3-4,6,9-16H2,1-2H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyYATSOPGBVKPGOE-SFHVURJKSA-N
XLogP3.08
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97456473
1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
CID 97456895
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
CID 72928653
1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 124750057
1-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 72885243
1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-quinolin-7-ylurea
CID 97444304
1-(1-ethyltriazol-4-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 125166052
1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97437618
1-(4-chloronaphthalen-1-yl)-3-[[1-(2-methoxyethyl)piperidin-3-yl]methyl]urea
CID 72913939
1-[(1-hydroxycyclohexyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
CID 72914253
1-(3-chloro-2-methylphenyl)-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]urea
CID 52524542
1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 60550959

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea (CID 97437150) is 1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea is COCCCN1CC[C@@H](CNC(=O)Nc2cccc(N3CCCC3)c2C)C1.
What is the InChIKey of 1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea?
The InChIKey is YATSOPGBVKPGOE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-17-19(7-5-8-20(17)25-11-3-4-12-25)23-21(26)22-15-18-9-13-24(16-18)10-6-14-27-2/h5,7-8,18H,3-4,6,9-16H2,1-2H3,(H2,22,23,26)/t18-/m0/s1.
What are the key properties of 1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea?
1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 374.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 97437150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).