3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea

C18H29N3O — CID 110414411

IUPAC3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCC1CCN(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H29N3O/c1-5-20(6-2)18(22)19-12-16-9-10-21(13-16)17-8-7-14(3)15(4)11-17/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3,(H,19,22)
InChIKeySBCNAHGCSQGTJT-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.18
Rot. Bonds5

About 3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea

3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea (PubChem CID 110414411) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea
PubChem CID110414411
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCC1CCN(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H29N3O/c1-5-20(6-2)18(22)19-12-16-9-10-21(13-16)17-8-7-14(3)15(4)11-17/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3,(H,19,22)
InChIKeySBCNAHGCSQGTJT-UHFFFAOYSA-N
XLogP3.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414375
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide
CID 110640720
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
CID 110640732
1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea
CID 110640390
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 110414406
1-(cyclopropylmethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]-1-propylurea
CID 87007508
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]propanamide
CID 110640432
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
1,1-diethyl-3-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920233
N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 94799317
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide
CID 110640741

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea?
The IUPAC name of 3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea (CID 110414411) is 3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea.
What is the SMILES notation for 3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea?
The canonical SMILES for 3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea is CCN(CC)C(=O)NCC1CCN(c2ccc(C)c(C)c2)C1.
What is the InChIKey of 3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea?
The InChIKey is SBCNAHGCSQGTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-5-20(6-2)18(22)19-12-16-9-10-21(13-16)17-8-7-14(3)15(4)11-17/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3,(H,19,22).
What are the key properties of 3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea?
3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea has a molecular weight of 303.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea is sourced from PubChem (CID 110414411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).