1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea

C20H26N4O3 — CID 125160293

IUPAC1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
SMILESCc1cccnc1NCCNC(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C20H26N4O3/c1-15-4-2-10-21-19(15)22-11-12-23-20(25)24-16-6-8-17(9-7-16)27-14-18-5-3-13-26-18/h2,4,6-10,18H,3,5,11-14H2,1H3,(H,21,22)(H2,23,24,25)/t18-/m0/s1
InChIKeyLHIUMYAAYNTACT-SFHVURJKSA-N
MW370.45 g/mol
LogP3.18
Rot. Bonds8

About 1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea

1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea (PubChem CID 125160293) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
PubChem CID125160293
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
SMILESCc1cccnc1NCCNC(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C20H26N4O3/c1-15-4-2-10-21-19(15)22-11-12-23-20(25)24-16-6-8-17(9-7-16)27-14-18-5-3-13-26-18/h2,4,6-10,18H,3,5,11-14H2,1H3,(H,21,22)(H2,23,24,25)/t18-/m0/s1
InChIKeyLHIUMYAAYNTACT-SFHVURJKSA-N
XLogP3.18
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 97444546
1-(3-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)urea
CID 47237171
2-methyl-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 9295083
1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 97446058
N-(3-hydroxy-2-pyridinyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 24818204
3-acetamido-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 131890314
2-(tert-butylamino)-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54813717
1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-[4-(oxolan-2-ylmethoxy)phenyl]urea
CID 118790558
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pyridine-4-carboxamide
CID 7447165
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
CID 97438213

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The IUPAC name of 1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea (CID 125160293) is 1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea is Cc1cccnc1NCCNC(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The InChIKey is LHIUMYAAYNTACT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-15-4-2-10-21-19(15)22-11-12-23-20(25)24-16-6-8-17(9-7-16)27-14-18-5-3-13-26-18/h2,4,6-10,18H,3,5,11-14H2,1H3,(H,21,22)(H2,23,24,25)/t18-/m0/s1.
What are the key properties of 1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea has a molecular weight of 370.45 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea is sourced from PubChem (CID 125160293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).