3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine

C30H45N7O2 — CID 143466544

IUPAC3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine
SMILESCC.CNN.[H]/N=C(\N)c1cccc(NC(=O)N(CCNCCO)CCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H33N5O2.C2H6.CH6N2/c28-26(29)23-12-7-13-24(20-23)31-27(34)32(18-15-30-16-19-33)17-14-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22;1-2;1-3-2/h1-13,20,25,30,33H,14-19H2,(H3,28,29)(H,31,34);1-2H3;3H,2H2,1H3
InChIKeyPTZQEFWACKFQAA-UHFFFAOYSA-N
MW535.74 g/mol
LogP3.71
Rot. Bonds12

About 3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine

3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine (PubChem CID 143466544) has the molecular formula C30H45N7O2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine
PubChem CID143466544
Molecular FormulaC30H45N7O2
Molecular Weight535.74 g/mol
Exact Mass535.36
IUPAC Name3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine
SMILESCC.CNN.[H]/N=C(\N)c1cccc(NC(=O)N(CCNCCO)CCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H33N5O2.C2H6.CH6N2/c28-26(29)23-12-7-13-24(20-23)31-27(34)32(18-15-30-16-19-33)17-14-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22;1-2;1-3-2/h1-13,20,25,30,33H,14-19H2,(H3,28,29)(H,31,34);1-2H3;3H,2H2,1H3
InChIKeyPTZQEFWACKFQAA-UHFFFAOYSA-N
XLogP3.71
TPSA152.52 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 53.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-acetylphenyl)-1,1-bis(2-hydroxyethyl)urea
CID 61347604
methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate
CID 69028843
methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 69026659
1-(3,3-diphenylpropyl)-3-(3-methoxyphenyl)-1-(2-methylpropyl)urea
CID 25175472
3-(3-methylbutylamino)benzenecarboximidamide
CID 70080138
3-(3-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
CID 5108231
(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
CID 151710941
1-(3-carbamimidoylphenyl)-1-phenyl-3-pyridin-3-ylurea
CID 154725442
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
3-[(3-carbamoylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107809460
3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid
CID 69026514
1-(3,3-diphenylpropyl)-3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 16736322

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine?
The IUPAC name of 3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine (CID 143466544) is 3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine is CC.CNN.[H]/N=C(\N)c1cccc(NC(=O)N(CCNCCO)CCC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine?
The InChIKey is PTZQEFWACKFQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2.C2H6.CH6N2/c28-26(29)23-12-7-13-24(20-23)31-27(34)32(18-15-30-16-19-33)17-14-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22;1-2;1-3-2/h1-13,20,25,30,33H,14-19H2,(H3,28,29)(H,31,34);1-2H3;3H,2H2,1H3.
What are the key properties of 3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine?
3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine has a molecular weight of 535.74 g/mol, XLogP of 3.71, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-1-(3,3-diphenylpropyl)-1-[2-(2-hydroxyethylamino)ethyl]urea;ethane;methylhydrazine is sourced from PubChem (CID 143466544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).