2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one

C25H29NO3 — CID 10691864

IUPAC2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC(C)C)C(O)(C#CCN(C)c2cccc3ccccc23)C1=O
InChIInChI=1S/C25H29NO3/c1-5-6-13-21-23(27)25(28,24(21)29-18(2)3)16-10-17-26(4)22-15-9-12-19-11-7-8-14-20(19)22/h7-9,11-12,14-15,18,28H,5-6,13,17H2,1-4H3
InChIKeyNVPRVWKQNQRXNB-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.46
Rot. Bonds7

About 2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one

2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 10691864) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID10691864
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC1=C(OC(C)C)C(O)(C#CCN(C)c2cccc3ccccc23)C1=O
InChIInChI=1S/C25H29NO3/c1-5-6-13-21-23(27)25(28,24(21)29-18(2)3)16-10-17-26(4)22-15-9-12-19-11-7-8-14-20(19)22/h7-9,11-12,14-15,18,28H,5-6,13,17H2,1-4H3
InChIKeyNVPRVWKQNQRXNB-UHFFFAOYSA-N
XLogP4.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10621573
(2R)-2-[naphthalen-1-yl(propyl)amino]propanoic acid
CID 125045111
[methyl(naphthalen-1-yl)amino]methylphosphonic acid
CID 19024142
N,N-diethyl-2-[methyl(naphthalen-1-yl)amino]acetamide
CID 60570383
N-(bromomethyl)-N-methylnaphthalen-1-amine
CID 115261813
2-butyl-4-hydroperoxy-3-propan-2-yloxy-4-prop-2-enylnaphthalen-1-one
CID 10568430
methyl N-methoxycarbonyl-N-naphthalen-1-ylcarbamate
CID 138084079
N-(2,2-dimethylpropyl)-N-naphthalen-1-ylformamide
CID 3843226
(2S)-1-[ethyl(naphthalen-1-yl)amino]propan-2-ol
CID 103934919
propyl N-methyl-N-naphthalen-1-ylcarbamate
CID 71338053
2-[[methyl(naphthalen-1-yl)amino]methyl]butanenitrile
CID 115253733
2-[methyl(naphthalen-1-yl)amino]ethanethiol
CID 115223888

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one (CID 10691864) is 2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one is CCCCC1=C(OC(C)C)C(O)(C#CCN(C)c2cccc3ccccc23)C1=O.
What is the InChIKey of 2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is NVPRVWKQNQRXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-5-6-13-21-23(27)25(28,24(21)29-18(2)3)16-10-17-26(4)22-15-9-12-19-11-7-8-14-20(19)22/h7-9,11-12,14-15,18,28H,5-6,13,17H2,1-4H3.
What are the key properties of 2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one?
2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 391.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 10691864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).