1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea

C21H25N5O2 — CID 121471144

IUPAC1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea
SMILESCOc1ccc(C[C@@H](NC(=O)NC2CCNC2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H25N5O2/c1-28-16-8-6-14(7-9-16)12-19(26-21(27)23-15-10-11-22-13-15)20-24-17-4-2-3-5-18(17)25-20/h2-9,15,19,22H,10-13H2,1H3,(H,24,25)(H2,23,26,27)/t15?,19-/m1/s1
InChIKeyILWPBFKMESTZGA-XCWJXAQQSA-N
MW379.46 g/mol
LogP2.52
Rot. Bonds6

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea (PubChem CID 121471144) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea.

Molecular Properties

Compound Name1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea
PubChem CID121471144
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea
SMILESCOc1ccc(C[C@@H](NC(=O)NC2CCNC2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H25N5O2/c1-28-16-8-6-14(7-9-16)12-19(26-21(27)23-15-10-11-22-13-15)20-24-17-4-2-3-5-18(17)25-20/h2-9,15,19,22H,10-13H2,1H3,(H,24,25)(H2,23,26,27)/t15?,19-/m1/s1
InChIKeyILWPBFKMESTZGA-XCWJXAQQSA-N
XLogP2.52
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea
CID 121471566
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 121471249
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 121471245
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[1-(2-fluoroethyl)piperidin-4-yl]urea
CID 121471053
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea
CID 121471237
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 121471508
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea
CID 121471121
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 121471261
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-phenylcyclopropyl]urea
CID 121471094
tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
CID 121471279
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea
CID 121471267
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 121471282

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea?
The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea (CID 121471144) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea.
What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea?
The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea is COc1ccc(C[C@@H](NC(=O)NC2CCNC2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea?
The InChIKey is ILWPBFKMESTZGA-XCWJXAQQSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-28-16-8-6-14(7-9-16)12-19(26-21(27)23-15-10-11-22-13-15)20-24-17-4-2-3-5-18(17)25-20/h2-9,15,19,22H,10-13H2,1H3,(H,24,25)(H2,23,26,27)/t15?,19-/m1/s1.
What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea?
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea has a molecular weight of 379.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea is sourced from PubChem (CID 121471144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).