1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea

C21H31N5O — CID 126428107

IUPAC1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea
SMILESCc1ccccc1[C@H]1CCN(CCNC(=O)N(C)CCn2ccnc2C)C1
InChIInChI=1S/C21H31N5O/c1-17-6-4-5-7-20(17)19-8-11-25(16-19)12-9-23-21(27)24(3)14-15-26-13-10-22-18(26)2/h4-7,10,13,19H,8-9,11-12,14-16H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyIEOWKAMZXMZQJN-IBGZPJMESA-N
MW369.51 g/mol
LogP2.63
Rot. Bonds7

About 1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea

1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea (PubChem CID 126428107) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea
PubChem CID126428107
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea
SMILESCc1ccccc1[C@H]1CCN(CCNC(=O)N(C)CCn2ccnc2C)C1
InChIInChI=1S/C21H31N5O/c1-17-6-4-5-7-20(17)19-8-11-25(16-19)12-9-23-21(27)24(3)14-15-26-13-10-22-18(26)2/h4-7,10,13,19H,8-9,11-12,14-16H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyIEOWKAMZXMZQJN-IBGZPJMESA-N
XLogP2.63
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea (CID 126428107) is 1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea is Cc1ccccc1[C@H]1CCN(CCNC(=O)N(C)CCn2ccnc2C)C1.
What is the InChIKey of 1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea?
The InChIKey is IEOWKAMZXMZQJN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N5O/c1-17-6-4-5-7-20(17)19-8-11-25(16-19)12-9-23-21(27)24(3)14-15-26-13-10-22-18(26)2/h4-7,10,13,19H,8-9,11-12,14-16H2,1-3H3,(H,23,27)/t19-/m0/s1.
What are the key properties of 1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea?
1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea has a molecular weight of 369.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 126428107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).