1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea

C21H31N3O2 — CID 176854087

IUPAC1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCc1c([C@@H](NC(=O)NC2CCN(C(C)C)C2)C(C)C)oc2ccccc12
InChIInChI=1S/C21H31N3O2/c1-13(2)19(20-15(5)17-8-6-7-9-18(17)26-20)23-21(25)22-16-10-11-24(12-16)14(3)4/h6-9,13-14,16,19H,10-12H2,1-5H3,(H2,22,23,25)/t16?,19-/m0/s1
InChIKeyBVVDFOZTTQEUHM-CVMIBEPCSA-N
MW357.50 g/mol
LogP4.22
Rot. Bonds5

About 1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea

1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea (PubChem CID 176854087) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea
PubChem CID176854087
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCc1c([C@@H](NC(=O)NC2CCN(C(C)C)C2)C(C)C)oc2ccccc12
InChIInChI=1S/C21H31N3O2/c1-13(2)19(20-15(5)17-8-6-7-9-18(17)26-20)23-21(25)22-16-10-11-24(12-16)14(3)4/h6-9,13-14,16,19H,10-12H2,1-5H3,(H2,22,23,25)/t16?,19-/m0/s1
InChIKeyBVVDFOZTTQEUHM-CVMIBEPCSA-N
XLogP4.22
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 166532520
4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122001879
N-ethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]pyrrolidine-1-carboxamide
CID 166532637
1-(1-ethylpiperidin-4-yl)-3-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532114
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 166532014
methyl 3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]piperidine-1-carboxylate
CID 166533023
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 166532852
2-amino-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]pentanamide;hydrochloride
CID 119323150
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532576
N-methyl-4-[1-(3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide
CID 166532094
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532648
3-amino-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]propanamide
CID 119323143

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea (CID 176854087) is 1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea is Cc1c([C@@H](NC(=O)NC2CCN(C(C)C)C2)C(C)C)oc2ccccc12.
What is the InChIKey of 1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea?
The InChIKey is BVVDFOZTTQEUHM-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-13(2)19(20-15(5)17-8-6-7-9-18(17)26-20)23-21(25)22-16-10-11-24(12-16)14(3)4/h6-9,13-14,16,19H,10-12H2,1-5H3,(H2,22,23,25)/t16?,19-/m0/s1.
What are the key properties of 1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea?
1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea has a molecular weight of 357.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 176854087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).