1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane

C23H25ClN2O — CID 5134406

IUPAC1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
SMILESCOc1ccc(Cl)cc1C(c1cccc2ccccc12)N1CCCNCC1
InChIInChI=1S/C23H25ClN2O/c1-27-22-11-10-18(24)16-21(22)23(26-14-5-12-25-13-15-26)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-11,16,23,25H,5,12-15H2,1H3
InChIKeyMRDYILAIGJIQGI-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.89
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane

1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane (PubChem CID 5134406) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
PubChem CID5134406
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
SMILESCOc1ccc(Cl)cc1C(c1cccc2ccccc12)N1CCCNCC1
InChIInChI=1S/C23H25ClN2O/c1-27-22-11-10-18(24)16-21(22)23(26-14-5-12-25-13-15-26)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-11,16,23,25H,5,12-15H2,1H3
InChIKeyMRDYILAIGJIQGI-UHFFFAOYSA-N
XLogP4.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3847028
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292
2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole
CID 5165093
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624
1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5158278
1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 3526751
1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3791524
1-[(5-chloro-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperazine
CID 3719125
1-[(5-bromo-2-ethoxyphenyl)-(5-chloro-2-methoxyphenyl)methyl]piperazine
CID 5125552
1-[(5-chloro-2-ethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3374485

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane (CID 5134406) is 1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane is COc1ccc(Cl)cc1C(c1cccc2ccccc12)N1CCCNCC1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane?
The InChIKey is MRDYILAIGJIQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-27-22-11-10-18(24)16-21(22)23(26-14-5-12-25-13-15-26)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-11,16,23,25H,5,12-15H2,1H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane?
1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane has a molecular weight of 380.92 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 5134406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).