1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea

C19H32N6O2 — CID 145230180

IUPAC1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea
SMILESCCCN1C=C(CCNC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C)NN1
InChIInChI=1S/C19H32N6O2/c1-4-11-25-14-16(22-23-25)9-10-20-19(27)21-13-17(24(2)3)12-15-5-7-18(26)8-6-15/h5-8,14,17,22-23,26H,4,9-13H2,1-3H3,(H2,20,21,27)/t17-/m0/s1
InChIKeyCKEHNIPGKOZAHL-KRWDZBQOSA-N
MW376.51 g/mol
LogP1.13
Rot. Bonds10

About 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea

1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea (PubChem CID 145230180) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea
PubChem CID145230180
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea
SMILESCCCN1C=C(CCNC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C)NN1
InChIInChI=1S/C19H32N6O2/c1-4-11-25-14-16(22-23-25)9-10-20-19(27)21-13-17(24(2)3)12-15-5-7-18(26)8-6-15/h5-8,14,17,22-23,26H,4,9-13H2,1-3H3,(H2,20,21,27)/t17-/m0/s1
InChIKeyCKEHNIPGKOZAHL-KRWDZBQOSA-N
XLogP1.13
TPSA91.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(Z)-4-amino-3-hydrazinylbut-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 142400571
1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 135213883
1-[2-(4-fluorophenyl)ethyl]-3-[(2S)-3-(4-hydroxyphenyl)-2-methylpropyl]urea
CID 145230156
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3,3,3-trifluoropropyl)urea
CID 167893298
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea
CID 158793458
1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 145230144
(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide
CID 162745291
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340
N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 146512758
5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethyl]pentanamide
CID 158955742
cis-(1R,2S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-phenylcyclopropane-1-carboxamide
CID 139568768

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea (CID 145230180) is 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea is CCCN1C=C(CCNC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C)NN1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea?
The InChIKey is CKEHNIPGKOZAHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-4-11-25-14-16(22-23-25)9-10-20-19(27)21-13-17(24(2)3)12-15-5-7-18(26)8-6-15/h5-8,14,17,22-23,26H,4,9-13H2,1-3H3,(H2,20,21,27)/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea?
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea has a molecular weight of 376.51 g/mol, XLogP of 1.13, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[2-(3-propyl-1,2-dihydrotriazol-5-yl)ethyl]urea is sourced from PubChem (CID 145230180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).