1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea

C18H25N3O — CID 97019609

IUPAC1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea
SMILESC[C@@H](CCNC(=O)N(C)Cc1cccn1C)c1ccccc1
InChIInChI=1S/C18H25N3O/c1-15(16-8-5-4-6-9-16)11-12-19-18(22)21(3)14-17-10-7-13-20(17)2/h4-10,13,15H,11-12,14H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyDZBHYZPZSUGRNB-HNNXBMFYSA-N
MW299.42 g/mol
LogP3.36
Rot. Bonds6

About 1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea

1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea (PubChem CID 97019609) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea
PubChem CID97019609
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea
SMILESC[C@@H](CCNC(=O)N(C)Cc1cccn1C)c1ccccc1
InChIInChI=1S/C18H25N3O/c1-15(16-8-5-4-6-9-16)11-12-19-18(22)21(3)14-17-10-7-13-20(17)2/h4-10,13,15H,11-12,14H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyDZBHYZPZSUGRNB-HNNXBMFYSA-N
XLogP3.36
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[(3R)-3-phenylbutyl]urea
CID 125458925
2-[methyl(3-phenylbutylcarbamoyl)amino]propanoic acid
CID 62988748
1-methyl-3-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 53016552
N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 42759824
N-(3-phenylbutyl)benzamide
CID 62403316
1-ethyl-1-methyl-3-[(2S)-2-phenylpropyl]urea
CID 97028200
3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-methyl-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 71969590
3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea
CID 4006830
1-[(3R)-3-hydroxy-3-phenylpropyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea
CID 125445842
N-[2-[[(3S)-3-phenylbutyl]carbamoylamino]ethyl]acetamide
CID 125145755
(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 104934154
3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 126443492

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea?
The IUPAC name of 1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea (CID 97019609) is 1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea.
What is the SMILES notation for 1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea?
The canonical SMILES for 1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea is C[C@@H](CCNC(=O)N(C)Cc1cccn1C)c1ccccc1.
What is the InChIKey of 1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea?
The InChIKey is DZBHYZPZSUGRNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-15(16-8-5-4-6-9-16)11-12-19-18(22)21(3)14-17-10-7-13-20(17)2/h4-10,13,15H,11-12,14H2,1-3H3,(H,19,22)/t15-/m0/s1.
What are the key properties of 1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea?
1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea has a molecular weight of 299.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-[(3S)-3-phenylbutyl]urea is sourced from PubChem (CID 97019609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).