1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea

C17H28N4O2 — CID 97456473

IUPAC1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
SMILESCOCCCN1CC[C@@H](CNC(=O)Nc2ccc(C)nc2C)C1
InChIInChI=1S/C17H28N4O2/c1-13-5-6-16(14(2)19-13)20-17(22)18-11-15-7-9-21(12-15)8-4-10-23-3/h5-6,15H,4,7-12H2,1-3H3,(H2,18,20,22)/t15-/m0/s1
InChIKeyOYPBLNUZMIXNSQ-HNNXBMFYSA-N
MW320.44 g/mol
LogP2.18
Rot. Bonds7

About 1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea

1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 97456473) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
PubChem CID97456473
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
SMILESCOCCCN1CC[C@@H](CNC(=O)Nc2ccc(C)nc2C)C1
InChIInChI=1S/C17H28N4O2/c1-13-5-6-16(14(2)19-13)20-17(22)18-11-15-7-9-21(12-15)8-4-10-23-3/h5-6,15H,4,7-12H2,1-3H3,(H2,18,20,22)/t15-/m0/s1
InChIKeyOYPBLNUZMIXNSQ-HNNXBMFYSA-N
XLogP2.18
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.18
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-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 124750057
1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
CID 97437150
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-(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
6-methoxy-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 125169256
1-(4-chloronaphthalen-1-yl)-3-[[1-(2-methoxyethyl)piperidin-3-yl]methyl]urea
CID 72913939
5-hydroxy-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
CID 118782526
1-(2,4-difluorophenyl)-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94503931
3-(cyclopropanecarbonylamino)-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 50982203

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea (CID 97456473) is 1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea is COCCCN1CC[C@@H](CNC(=O)Nc2ccc(C)nc2C)C1.
What is the InChIKey of 1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is OYPBLNUZMIXNSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13-5-6-16(14(2)19-13)20-17(22)18-11-15-7-9-21(12-15)8-4-10-23-3/h5-6,15H,4,7-12H2,1-3H3,(H2,18,20,22)/t15-/m0/s1.
What are the key properties of 1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 320.44 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 97456473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).