1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea

C22H28N4O2 — CID 99800243

IUPAC1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea
SMILESCC(C)Oc1ccc(NC(=O)N[C@@H](C)[C@@H](c2ccccc2)N(C)C)cc1C#N
InChIInChI=1S/C22H28N4O2/c1-15(2)28-20-12-11-19(13-18(20)14-23)25-22(27)24-16(3)21(26(4)5)17-9-7-6-8-10-17/h6-13,15-16,21H,1-5H3,(H2,24,25,27)/t16-,21-/m0/s1
InChIKeyNQYINTMXXFMPSJ-KKSFZXQISA-N
MW380.49 g/mol
LogP4.16
Rot. Bonds7

About 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea

1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea (PubChem CID 99800243) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea
PubChem CID99800243
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea
SMILESCC(C)Oc1ccc(NC(=O)N[C@@H](C)[C@@H](c2ccccc2)N(C)C)cc1C#N
InChIInChI=1S/C22H28N4O2/c1-15(2)28-20-12-11-19(13-18(20)14-23)25-22(27)24-16(3)21(26(4)5)17-9-7-6-8-10-17/h6-13,15-16,21H,1-5H3,(H2,24,25,27)/t16-,21-/m0/s1
InChIKeyNQYINTMXXFMPSJ-KKSFZXQISA-N
XLogP4.16
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea with MolForge

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Related Compounds

2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid
CID 85471400
1-(3-cyano-4-propan-2-yloxyphenyl)-3-(1-methylpyrazol-3-yl)urea
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1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 99579597
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CID 100612459
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CID 141478656
1-(3-methyl-4-propan-2-yloxyphenyl)-3-propan-2-ylurea
CID 110774552
N-[3-cyano-4-(1-methoxyethoxy)phenyl]pyridine-2-carboxamide
CID 141478642
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CID 169157316
N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 99822738
N-(3-chloro-4-cyanophenyl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191756
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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea?
The IUPAC name of 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea (CID 99800243) is 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea?
The canonical SMILES for 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea is CC(C)Oc1ccc(NC(=O)N[C@@H](C)[C@@H](c2ccccc2)N(C)C)cc1C#N.
What is the InChIKey of 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea?
The InChIKey is NQYINTMXXFMPSJ-KKSFZXQISA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15(2)28-20-12-11-19(13-18(20)14-23)25-22(27)24-16(3)21(26(4)5)17-9-7-6-8-10-17/h6-13,15-16,21H,1-5H3,(H2,24,25,27)/t16-,21-/m0/s1.
What are the key properties of 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea?
1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea has a molecular weight of 380.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea is sourced from PubChem (CID 99800243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).