3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea

C22H33N3OS — CID 135214165

IUPAC3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea
SMILESC=CCN(CC(Cc1ccccc1)N(C)C)C(=O)N[C@H](C)CC1=CSCC1
InChIInChI=1S/C22H33N3OS/c1-5-12-25(22(26)23-18(2)14-20-11-13-27-17-20)16-21(24(3)4)15-19-9-7-6-8-10-19/h5-10,17-18,21H,1,11-16H2,2-4H3,(H,23,26)/t18-,21?/m1/s1
InChIKeyQAHWONBJVOKVPB-ITUIMRKVSA-N
MW387.59 g/mol
LogP4.16
Rot. Bonds10

About 3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea

3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea (PubChem CID 135214165) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea
PubChem CID135214165
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea
SMILESC=CCN(CC(Cc1ccccc1)N(C)C)C(=O)N[C@H](C)CC1=CSCC1
InChIInChI=1S/C22H33N3OS/c1-5-12-25(22(26)23-18(2)14-20-11-13-27-17-20)16-21(24(3)4)15-19-9-7-6-8-10-19/h5-10,17-18,21H,1,11-16H2,2-4H3,(H,23,26)/t18-,21?/m1/s1
InChIKeyQAHWONBJVOKVPB-ITUIMRKVSA-N
XLogP4.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[prop-2-enyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]acetic acid
CID 79285898
1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea
CID 135214432
(2R)-N,N-dimethyl-1-phenylpent-4-en-2-amine
CID 129395248
3-[1-(3-fluorophenyl)propan-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111426948
3-[1-(4-phenylphenyl)ethyl]-1,1-bis(prop-2-enyl)urea
CID 112831836
N-(1-phenylpropan-2-yl)-2-(prop-2-enylamino)acetamide
CID 79278946
2-[benzyl(methyl)amino]-N,N-bis(prop-2-enyl)acetamide
CID 54808897
1-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(2-thiophen-3-ylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1,3-dimethyl-3-(2-phenylethyl)urea;3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-1-methyl-1-(2-phenylethyl)urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylbutan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2R)-1-thiophen-3-ylbutan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]-3-(1-thiophen-3-ylpropan-2-yl)urea;1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enyl-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 159112883
benzyl N-methyl-N-(1-phenyl-3-prop-2-enoxypropan-2-yl)carbamate
CID 11371197
N-[2-(dimethylamino)-3-phenylpropyl]-2-methylbutanamide
CID 51075787
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea?
The IUPAC name of 3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea (CID 135214165) is 3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea?
The canonical SMILES for 3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea is C=CCN(CC(Cc1ccccc1)N(C)C)C(=O)N[C@H](C)CC1=CSCC1.
What is the InChIKey of 3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea?
The InChIKey is QAHWONBJVOKVPB-ITUIMRKVSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-5-12-25(22(26)23-18(2)14-20-11-13-27-17-20)16-21(24(3)4)15-19-9-7-6-8-10-19/h5-10,17-18,21H,1,11-16H2,2-4H3,(H,23,26)/t18-,21?/m1/s1.
What are the key properties of 3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea?
3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea has a molecular weight of 387.59 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-1-[2-(dimethylamino)-3-phenylpropyl]-1-prop-2-enylurea is sourced from PubChem (CID 135214165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).