2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C17H26N2 — CID 79926733

IUPAC2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2CCCN3CCCCC3C2)cc1
InChIInChI=1S/C17H26N2/c1-15-6-8-16(9-7-15)13-18-10-4-12-19-11-3-2-5-17(19)14-18/h6-9,17H,2-5,10-14H2,1H3
InChIKeyVLEHNYYPGCMKFD-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.06
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79926733) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79926733
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2CCCN3CCCCC3C2)cc1
InChIInChI=1S/C17H26N2/c1-15-6-8-16(9-7-15)13-18-10-4-12-19-11-3-2-5-17(19)14-18/h6-9,17H,2-5,10-14H2,1H3
InChIKeyVLEHNYYPGCMKFD-UHFFFAOYSA-N
XLogP3.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925763
4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70773562
2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926333
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
4-[[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]benzamide
CID 95299028
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol
CID 63150644
2-[(6-chloro-3-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 62112327
1-[(4-methylphenyl)methyl]azepane
CID 3951815
1-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 55159178

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79926733) is 2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is Cc1ccc(CN2CCCN3CCCCC3C2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is VLEHNYYPGCMKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-15-6-8-16(9-7-15)13-18-10-4-12-19-11-3-2-5-17(19)14-18/h6-9,17H,2-5,10-14H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 258.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79926733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).