(3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione

C18H24N2O2 — CID 121329928

IUPAC(3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
SMILESCc1ccc(C[C@H]2/C=C/C(=O)NCCCCCC(=O)N2)cc1
InChIInChI=1S/C18H24N2O2/c1-14-6-8-15(9-7-14)13-16-10-11-17(21)19-12-4-2-3-5-18(22)20-16/h6-11,16H,2-5,12-13H2,1H3,(H,19,21)(H,20,22)/b11-10+/t16-/m1/s1
InChIKeyHMHVQVBHLQSFIX-SIFUEBAJSA-N
MW300.40 g/mol
LogP2.27
Rot. Bonds2

About (3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione

(3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione (PubChem CID 121329928) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione.

Molecular Properties

Compound Name(3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
PubChem CID121329928
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
SMILESCc1ccc(C[C@H]2/C=C/C(=O)NCCCCCC(=O)N2)cc1
InChIInChI=1S/C18H24N2O2/c1-14-6-8-15(9-7-14)13-16-10-11-17(21)19-12-4-2-3-5-18(22)20-16/h6-11,16H,2-5,12-13H2,1H3,(H,19,21)(H,20,22)/b11-10+/t16-/m1/s1
InChIKeyHMHVQVBHLQSFIX-SIFUEBAJSA-N
XLogP2.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
CID 146482262
(3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
CID 154983150
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
(2R)-2-[(4-methylphenyl)methyl]piperidine
CID 7048103
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 3024932
1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
6-[(4-chlorophenyl)methyl]piperidin-2-one;ethane
CID 142132062
(3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 100984884
(3R)-3-[[4-(4-methylphenyl)phenyl]methyl]piperazin-2-one
CID 95813178
azepan-2-one;methoxymethane
CID 86733033

Frequently Asked Questions

What is the IUPAC name of (3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
The IUPAC name of (3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione (CID 121329928) is (3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione.
What is the SMILES notation for (3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
The canonical SMILES for (3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione is Cc1ccc(C[C@H]2/C=C/C(=O)NCCCCCC(=O)N2)cc1.
What is the InChIKey of (3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
The InChIKey is HMHVQVBHLQSFIX-SIFUEBAJSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-14-6-8-15(9-7-14)13-16-10-11-17(21)19-12-4-2-3-5-18(22)20-16/h6-11,16H,2-5,12-13H2,1H3,(H,19,21)(H,20,22)/b11-10+/t16-/m1/s1.
What are the key properties of (3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
(3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione has a molecular weight of 300.40 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione is sourced from PubChem (CID 121329928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).