[(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea

C20H28N4O2 — CID 3084833

IUPAC[(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea
SMILESCCN(CC)c1ccc([C@@H](NC(N)=O)c2ccc(N)c(OC)c2)c(C)c1
InChIInChI=1S/C20H28N4O2/c1-5-24(6-2)15-8-9-16(13(3)11-15)19(23-20(22)25)14-7-10-17(21)18(12-14)26-4/h7-12,19H,5-6,21H2,1-4H3,(H3,22,23,25)/t19-/m0/s1
InChIKeySSDSCKHAKSKJAC-IBGZPJMESA-N
MW356.47 g/mol
LogP3.19
Rot. Bonds7

About [(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea

[(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea (PubChem CID 3084833) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea.

Molecular Properties

Compound Name[(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea
PubChem CID3084833
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea
SMILESCCN(CC)c1ccc([C@@H](NC(N)=O)c2ccc(N)c(OC)c2)c(C)c1
InChIInChI=1S/C20H28N4O2/c1-5-24(6-2)15-8-9-16(13(3)11-15)19(23-20(22)25)14-7-10-17(21)18(12-14)26-4/h7-12,19H,5-6,21H2,1-4H3,(H3,22,23,25)/t19-/m0/s1
InChIKeySSDSCKHAKSKJAC-IBGZPJMESA-N
XLogP3.19
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea?
The IUPAC name of [(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea (CID 3084833) is [(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea.
What is the SMILES notation for [(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea?
The canonical SMILES for [(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea is CCN(CC)c1ccc([C@@H](NC(N)=O)c2ccc(N)c(OC)c2)c(C)c1.
What is the InChIKey of [(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea?
The InChIKey is SSDSCKHAKSKJAC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28N4O2/c1-5-24(6-2)15-8-9-16(13(3)11-15)19(23-20(22)25)14-7-10-17(21)18(12-14)26-4/h7-12,19H,5-6,21H2,1-4H3,(H3,22,23,25)/t19-/m0/s1.
What are the key properties of [(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea?
[(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea has a molecular weight of 356.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-amino-3-methoxyphenyl)-[4-(diethylamino)-2-methylphenyl]methyl]urea is sourced from PubChem (CID 3084833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).