1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane

C28H32N2 — CID 123649217

IUPAC1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane
SMILESC=CC=c1cccc(CN2CCCN(Cc3cccc4ccccc34)CC2)c1=CC
InChIInChI=1S/C28H32N2/c1-3-10-23-12-7-14-25(27(23)4-2)21-29-17-9-18-30(20-19-29)22-26-15-8-13-24-11-5-6-16-28(24)26/h3-8,10-16H,1,9,17-22H2,2H3
InChIKeyQXTCECNCJYXYQD-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.31
Rot. Bonds5

About 1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane

1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane (PubChem CID 123649217) has the molecular formula C28H32N2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane
PubChem CID123649217
Molecular FormulaC28H32N2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane
SMILESC=CC=c1cccc(CN2CCCN(Cc3cccc4ccccc34)CC2)c1=CC
InChIInChI=1S/C28H32N2/c1-3-10-23-12-7-14-25(27(23)4-2)21-29-17-9-18-30(20-19-29)22-26-15-8-13-24-11-5-6-16-28(24)26/h3-8,10-16H,1,9,17-22H2,2H3
InChIKeyQXTCECNCJYXYQD-UHFFFAOYSA-N
XLogP4.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-(naphthalen-1-ylmethyl)-1,5-diazocane
CID 62369644
N-(naphthalen-1-ylmethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 56809382
4-(naphthalen-1-ylmethyl)thiomorpholine
CID 791354
2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile
CID 34902193
1-benzhydryl-4-(naphthalen-1-ylmethyl)piperazine
CID 3431056
cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 171329068
1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
CID 4085464
(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 95053254
N-methyl-1-(naphthalen-1-ylmethyl)piperidin-3-amine
CID 62536724
(E)-1-naphthalen-1-yl-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 6891657
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane (CID 123649217) is 1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane is C=CC=c1cccc(CN2CCCN(Cc3cccc4ccccc34)CC2)c1=CC.
What is the InChIKey of 1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane?
The InChIKey is QXTCECNCJYXYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2/c1-3-10-23-12-7-14-25(27(23)4-2)21-29-17-9-18-30(20-19-29)22-26-15-8-13-24-11-5-6-16-28(24)26/h3-8,10-16H,1,9,17-22H2,2H3.
What are the key properties of 1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane?
1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane has a molecular weight of 396.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethylidene-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 123649217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).