1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea

C18H28N6O — CID 94028278

IUPAC1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCc1ccc([C@H](CNC(=O)NCc2nncn2CC)N(C)C)cc1
InChIInChI=1S/C18H28N6O/c1-5-14-7-9-15(10-8-14)16(23(3)4)11-19-18(25)20-12-17-22-21-13-24(17)6-2/h7-10,13,16H,5-6,11-12H2,1-4H3,(H2,19,20,25)/t16-/m0/s1
InChIKeyCUZSAJGKFQEACF-INIZCTEOSA-N
MW344.46 g/mol
LogP1.96
Rot. Bonds8

About 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea

1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 94028278) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID94028278
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCc1ccc([C@H](CNC(=O)NCc2nncn2CC)N(C)C)cc1
InChIInChI=1S/C18H28N6O/c1-5-14-7-9-15(10-8-14)16(23(3)4)11-19-18(25)20-12-17-22-21-13-24(17)6-2/h7-10,13,16H,5-6,11-12H2,1-4H3,(H2,19,20,25)/t16-/m0/s1
InChIKeyCUZSAJGKFQEACF-INIZCTEOSA-N
XLogP1.96
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Related Compounds

1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 134061146
1-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 97060359
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 106303782
1-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 114170931
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[[(1S,2S)-2-hydroxycyclopentyl]methyl]urea;hydrochloride
CID 170913337
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43072644
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111011051
4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride
CID 119855022
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methylpyrazine-2-carboxamide
CID 51922914
1-benzyl-3-[(2R)-2-(dimethylamino)-2-phenylethyl]urea
CID 32838068
1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 94028869
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-pyridin-3-ylurea
CID 18101908

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (CID 94028278) is 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is CCc1ccc([C@H](CNC(=O)NCc2nncn2CC)N(C)C)cc1.
What is the InChIKey of 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is CUZSAJGKFQEACF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N6O/c1-5-14-7-9-15(10-8-14)16(23(3)4)11-19-18(25)20-12-17-22-21-13-24(17)6-2/h7-10,13,16H,5-6,11-12H2,1-4H3,(H2,19,20,25)/t16-/m0/s1.
What are the key properties of 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 344.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 94028278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).