2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate

C27H37NO6 — CID 90476818

IUPAC2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate
SMILESCC(C)N(Cc1ccccc1)CC(O)c1ccc(C2CCCC2)cc1.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H31NO.C4H4O4.H2O/c1-18(2)24(16-19-8-4-3-5-9-19)17-23(25)22-14-12-21(13-15-22)20-10-6-7-11-20;5-3(6)1-2-4(7)8;/h3-5,8-9,12-15,18,20,23,25H,6-7,10-11,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyCHVUNHHWHLNZKM-FJOGWHKWSA-N
MW471.59 g/mol
LogP4.18
Rot. Bonds9

About 2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate

2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate (PubChem CID 90476818) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate.

Molecular Properties

Compound Name2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate
PubChem CID90476818
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate
SMILESCC(C)N(Cc1ccccc1)CC(O)c1ccc(C2CCCC2)cc1.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H31NO.C4H4O4.H2O/c1-18(2)24(16-19-8-4-3-5-9-19)17-23(25)22-14-12-21(13-15-22)20-10-6-7-11-20;5-3(6)1-2-4(7)8;/h3-5,8-9,12-15,18,20,23,25H,6-7,10-11,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyCHVUNHHWHLNZKM-FJOGWHKWSA-N
XLogP4.18
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate?
The IUPAC name of 2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate (CID 90476818) is 2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate.
What is the SMILES notation for 2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate?
The canonical SMILES for 2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate is CC(C)N(Cc1ccccc1)CC(O)c1ccc(C2CCCC2)cc1.O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate?
The InChIKey is CHVUNHHWHLNZKM-FJOGWHKWSA-N. The full InChI is InChI=1S/C23H31NO.C4H4O4.H2O/c1-18(2)24(16-19-8-4-3-5-9-19)17-23(25)22-14-12-21(13-15-22)20-10-6-7-11-20;5-3(6)1-2-4(7)8;/h3-5,8-9,12-15,18,20,23,25H,6-7,10-11,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;.
What are the key properties of 2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate?
2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate has a molecular weight of 471.59 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanol;(Z)-but-2-enedioic acid;hydrate is sourced from PubChem (CID 90476818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).