N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C17H27N3O2 — CID 111443868

IUPACN-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(C(CNC(=O)N2CCC(CO)C2)N(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-13-4-6-15(7-5-13)16(19(2)3)10-18-17(22)20-9-8-14(11-20)12-21/h4-7,14,16,21H,8-12H2,1-3H3,(H,18,22)
InChIKeyWJONWWJMOAQOLR-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.62
Rot. Bonds5

About N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111443868) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111443868
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC NameN-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(C(CNC(=O)N2CCC(CO)C2)N(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-13-4-6-15(7-5-13)16(19(2)3)10-18-17(22)20-9-8-14(11-20)12-21/h4-7,14,16,21H,8-12H2,1-3H3,(H,18,22)
InChIKeyWJONWWJMOAQOLR-UHFFFAOYSA-N
XLogP1.62
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96997784
(3S)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-propanoylpiperidine-3-carboxamide
CID 94799885
3-(hydroxymethyl)-N-[1-(4-methylphenyl)propyl]piperidine-1-carboxamide
CID 110882612
3-cyclohexyl-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]propanamide
CID 47082069
3-(hydroxymethyl)-N-[(4-methylphenyl)-phenylmethyl]piperidine-1-carboxamide
CID 110882604
N-[2-(4-chlorophenoxy)propyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111509002
3-(hydroxymethyl)-N-propylpyrrolidine-1-carboxamide
CID 62371161
1-cyclohexyl-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea
CID 60597856
N-(2,2-diphenylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110895013
(3R)-3-(hydroxymethyl)-N-methoxypyrrolidine-1-carboxamide
CID 130668438
tert-butyl N-[1-[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730057
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(4-hydroxyphenyl)piperidine-1-carboxamide
CID 86916289

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111443868) is N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is Cc1ccc(C(CNC(=O)N2CCC(CO)C2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is WJONWWJMOAQOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-4-6-15(7-5-13)16(19(2)3)10-18-17(22)20-9-8-14(11-20)12-21/h4-7,14,16,21H,8-12H2,1-3H3,(H,18,22).
What are the key properties of N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 305.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).