1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea

C18H26N6O — CID 100838749

IUPAC1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)N(C)Cc2ncnn2C)C1
InChIInChI=1S/C18H26N6O/c1-14(15-7-5-4-6-8-15)24-10-9-16(11-24)21-18(25)22(2)12-17-19-13-20-23(17)3/h4-8,13-14,16H,9-12H2,1-3H3,(H,21,25)/t14-,16+/m0/s1
InChIKeyLUPDVZCGOPUDEG-GOEBONIOSA-N
MW342.45 g/mol
LogP1.79
Rot. Bonds5

About 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea

1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea (PubChem CID 100838749) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea
PubChem CID100838749
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)N(C)Cc2ncnn2C)C1
InChIInChI=1S/C18H26N6O/c1-14(15-7-5-4-6-8-15)24-10-9-16(11-24)21-18(25)22(2)12-17-19-13-20-23(17)3/h4-8,13-14,16H,9-12H2,1-3H3,(H,21,25)/t14-,16+/m0/s1
InChIKeyLUPDVZCGOPUDEG-GOEBONIOSA-N
XLogP1.79
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 94197653
2-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]propanamide
CID 47070507
N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 98726634
N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyridine-2-carboxamide
CID 94536296
(2R)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-phenylbutanamide
CID 95907498
N-[1-(1-phenylethyl)pyrrolidin-3-yl]-3-pyrazin-2-ylprop-2-enamide
CID 91942589
(3R)-N-ethyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-amine
CID 98177963
1-methyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]urea
CID 167954900
3,5-dimethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 60569671
1-cyclopropyl-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]thiourea
CID 98760713
3-acetamido-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 100840976
2-(4-methoxyphenoxy)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea (CID 100838749) is 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea is C[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)N(C)Cc2ncnn2C)C1.
What is the InChIKey of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea?
The InChIKey is LUPDVZCGOPUDEG-GOEBONIOSA-N. The full InChI is InChI=1S/C18H26N6O/c1-14(15-7-5-4-6-8-15)24-10-9-16(11-24)21-18(25)22(2)12-17-19-13-20-23(17)3/h4-8,13-14,16H,9-12H2,1-3H3,(H,21,25)/t14-,16+/m0/s1.
What are the key properties of 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea?
1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea has a molecular weight of 342.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 100838749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).