1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

C22H36N4O2 — CID 72928653

IUPAC1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
SMILESCOCCN1CCC(CN(C)C(=O)Nc2cccc(N3CCCC3)c2C)CC1
InChIInChI=1S/C22H36N4O2/c1-18-20(7-6-8-21(18)26-11-4-5-12-26)23-22(27)24(2)17-19-9-13-25(14-10-19)15-16-28-3/h6-8,19H,4-5,9-17H2,1-3H3,(H,23,27)
InChIKeyJCVSBMFKUAGPNC-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.42
Rot. Bonds7

About 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea (PubChem CID 72928653) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
PubChem CID72928653
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
SMILESCOCCN1CCC(CN(C)C(=O)Nc2cccc(N3CCCC3)c2C)CC1
InChIInChI=1S/C22H36N4O2/c1-18-20(7-6-8-21(18)26-11-4-5-12-26)23-22(27)24(2)17-19-9-13-25(14-10-19)15-16-28-3/h6-8,19H,4-5,9-17H2,1-3H3,(H,23,27)
InChIKeyJCVSBMFKUAGPNC-UHFFFAOYSA-N
XLogP3.42
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
CID 97437150
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-[(2S)-1-thiophen-2-ylpropan-2-yl]urea
CID 126437217
3-[[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl-methylcarbamoyl]amino]benzamide
CID 97435997
N-[3-[[[1-(2-hydroxyethyl)piperidin-4-yl]methyl-methylcarbamoyl]amino]-4-methoxyphenyl]acetamide
CID 72892000
2-chloro-6-[[cyclopropylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63724321
1-(2-methoxyethyl)-N-(2-propan-2-ylphenyl)piperidine-4-carboxamide
CID 171096968
1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125174332
1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-(2-piperidin-1-ylphenyl)urea
CID 52592988
2-(2-methoxyethylamino)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 78913422
2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-6-fluorobenzoic acid
CID 61208825
1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-(2-piperidin-1-ylphenyl)urea
CID 56567983
3-[(3S)-1-(2-chlorophenyl)piperidin-3-yl]-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 99818022

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea (CID 72928653) is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea is COCCN1CCC(CN(C)C(=O)Nc2cccc(N3CCCC3)c2C)CC1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea?
The InChIKey is JCVSBMFKUAGPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-18-20(7-6-8-21(18)26-11-4-5-12-26)23-22(27)24(2)17-19-9-13-25(14-10-19)15-16-28-3/h6-8,19H,4-5,9-17H2,1-3H3,(H,23,27).
What are the key properties of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea?
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 388.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 72928653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).