N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide

C25H27NO3 — CID 12985496

IUPACN-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide
SMILESCOc1ccc2cc(-c3cccc(CO)c3)cc(CCNC(=O)C3CCC3)c2c1
InChIInChI=1S/C25H27NO3/c1-29-23-9-8-20-13-22(19-7-2-4-17(12-19)16-27)14-21(24(20)15-23)10-11-26-25(28)18-5-3-6-18/h2,4,7-9,12-15,18,27H,3,5-6,10-11,16H2,1H3,(H,26,28)
InChIKeyCIIZALZCWRDKFN-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.47
Rot. Bonds7

About N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide

N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide (PubChem CID 12985496) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide
PubChem CID12985496
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC NameN-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide
SMILESCOc1ccc2cc(-c3cccc(CO)c3)cc(CCNC(=O)C3CCC3)c2c1
InChIInChI=1S/C25H27NO3/c1-29-23-9-8-20-13-22(19-7-2-4-17(12-19)16-27)14-21(24(20)15-23)10-11-26-25(28)18-5-3-6-18/h2,4,7-9,12-15,18,27H,3,5-6,10-11,16H2,1H3,(H,26,28)
InChIKeyCIIZALZCWRDKFN-UHFFFAOYSA-N
XLogP4.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Agomelatine
CID 82148
N-[2-[7-[3-[8-(2-acetamidoethyl)naphthalen-2-yl]oxypropoxy]naphthalen-1-yl]ethyl]acetamide
CID 9870523
Propanamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071631
Butanamide, 4-chloro-N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071634
Butanamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071652
(Hydroxymethylphenyl)agomelatine
CID 9798456
N-[2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]acetamide
CID 9806449
Cbobnea
CID 9957516
N-cyclopropylcarbonyl-2-(7-methoxy-1-naphthyl)ethylamine
CID 164405
Propanamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-2-methyl-
CID 3071630
Pentanamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071632
Benzamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-
CID 3071639

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide (CID 12985496) is N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide is COc1ccc2cc(-c3cccc(CO)c3)cc(CCNC(=O)C3CCC3)c2c1.
What is the InChIKey of N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is CIIZALZCWRDKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-29-23-9-8-20-13-22(19-7-2-4-17(12-19)16-27)14-21(24(20)15-23)10-11-26-25(28)18-5-3-6-18/h2,4,7-9,12-15,18,27H,3,5-6,10-11,16H2,1H3,(H,26,28).
What are the key properties of N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide?
N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 389.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 12985496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).