1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea

C18H29N3O2 — CID 125441465

IUPAC1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
SMILESCc1ccccc1[C@@H](CNC(=O)NC1(CO)CCCC1)N(C)C
InChIInChI=1S/C18H29N3O2/c1-14-8-4-5-9-15(14)16(21(2)3)12-19-17(23)20-18(13-22)10-6-7-11-18/h4-5,8-9,16,22H,6-7,10-13H2,1-3H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyBZSFQHBDYJOTQR-MRXNPFEDSA-N
MW319.45 g/mol
LogP2.20
Rot. Bonds6

About 1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea

1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea (PubChem CID 125441465) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
PubChem CID125441465
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
SMILESCc1ccccc1[C@@H](CNC(=O)NC1(CO)CCCC1)N(C)C
InChIInChI=1S/C18H29N3O2/c1-14-8-4-5-9-15(14)16(21(2)3)12-19-17(23)20-18(13-22)10-6-7-11-18/h4-5,8-9,16,22H,6-7,10-13H2,1-3H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyBZSFQHBDYJOTQR-MRXNPFEDSA-N
XLogP2.20
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 122563950
N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide
CID 125437973
N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide
CID 122559642
1-amino-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119832261
1-[[[1-(hydroxymethyl)cyclopentyl]carbamoylamino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 75426929
N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide
CID 125435030
N-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-N-methylbenzamide
CID 62518984
(2R)-2-(dimethylamino)-N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylphenyl)acetamide
CID 97154573
4-cyclohexyl-N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]piperazine-1-carboxamide
CID 125448609
1-N-[1-(hydroxymethyl)cyclopentyl]-4-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 110008768
N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 97453798
2-(2,6-dimethylphenoxy)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 62517015

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea (CID 125441465) is 1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea is Cc1ccccc1[C@@H](CNC(=O)NC1(CO)CCCC1)N(C)C.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea?
The InChIKey is BZSFQHBDYJOTQR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-8-4-5-9-15(14)16(21(2)3)12-19-17(23)20-18(13-22)10-6-7-11-18/h4-5,8-9,16,22H,6-7,10-13H2,1-3H3,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea?
1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea has a molecular weight of 319.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea is sourced from PubChem (CID 125441465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).