1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride

C36H52Cl2N4O3 — CID 44590664

IUPAC1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
SMILESCCCCOc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(OC)c2)CC1.Cl.Cl
InChIInChI=1S/C36H50N4O3.2ClH/c1-7-8-20-43-33-15-10-9-14-32(33)40-18-16-36(17-19-40,27-12-11-13-29(21-27)42-6)24-38-35(41)39-34-30(25(2)3)22-28(37)23-31(34)26(4)5;;/h9-15,21-23,25-26H,7-8,16-20,24,37H2,1-6H3,(H2,38,39,41);2*1H
InChIKeyAEMDMAOJXLQSNW-UHFFFAOYSA-N
MW659.74 g/mol
LogP8.91
Rot. Bonds12

About 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride

1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride (PubChem CID 44590664) has the molecular formula C36H52Cl2N4O3 and a molecular weight of 659.74 g/mol. Its IUPAC name is 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
PubChem CID44590664
Molecular FormulaC36H52Cl2N4O3
Molecular Weight659.74 g/mol
Exact Mass658.34
IUPAC Name1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
SMILESCCCCOc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(OC)c2)CC1.Cl.Cl
InChIInChI=1S/C36H50N4O3.2ClH/c1-7-8-20-43-33-15-10-9-14-32(33)40-18-16-36(17-19-40,27-12-11-13-29(21-27)42-6)24-38-35(41)39-34-30(25(2)3)22-28(37)23-31(34)26(4)5;;/h9-15,21-23,25-26H,7-8,16-20,24,37H2,1-6H3,(H2,38,39,41);2*1H
InChIKeyAEMDMAOJXLQSNW-UHFFFAOYSA-N
XLogP8.91
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride?
The IUPAC name of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride (CID 44590664) is 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride.
What is the SMILES notation for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride?
The canonical SMILES for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride is CCCCOc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(OC)c2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride?
The InChIKey is AEMDMAOJXLQSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O3.2ClH/c1-7-8-20-43-33-15-10-9-14-32(33)40-18-16-36(17-19-40,27-12-11-13-29(21-27)42-6)24-38-35(41)39-34-30(25(2)3)22-28(37)23-31(34)26(4)5;;/h9-15,21-23,25-26H,7-8,16-20,24,37H2,1-6H3,(H2,38,39,41);2*1H.
What are the key properties of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride?
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride has a molecular weight of 659.74 g/mol, XLogP of 8.91, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-butoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride is sourced from PubChem (CID 44590664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).