N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine

C22H29N3O — CID 13469337

IUPACN-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine
SMILESc1ccc2c(c1)OCc1ncccc1C2NCCCNC1CCCCC1
InChIInChI=1S/C22H29N3O/c1-2-8-17(9-3-1)23-14-7-15-25-22-18-11-6-13-24-20(18)16-26-21-12-5-4-10-19(21)22/h4-6,10-13,17,22-23,25H,1-3,7-9,14-16H2
InChIKeyFYVWGEHQPJWRBU-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.97
Rot. Bonds6

About N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine

N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine (PubChem CID 13469337) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine
PubChem CID13469337
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC NameN-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine
SMILESc1ccc2c(c1)OCc1ncccc1C2NCCCNC1CCCCC1
InChIInChI=1S/C22H29N3O/c1-2-8-17(9-3-1)23-14-7-15-25-22-18-11-6-13-24-20(18)16-26-21-12-5-4-10-19(21)22/h4-6,10-13,17,22-23,25H,1-3,7-9,14-16H2
InChIKeyFYVWGEHQPJWRBU-UHFFFAOYSA-N
XLogP3.97
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine?
The IUPAC name of N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine (CID 13469337) is N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine.
What is the SMILES notation for N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine?
The canonical SMILES for N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine is c1ccc2c(c1)OCc1ncccc1C2NCCCNC1CCCCC1.
What is the InChIKey of N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine?
The InChIKey is FYVWGEHQPJWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-2-8-17(9-3-1)23-14-7-15-25-22-18-11-6-13-24-20(18)16-26-21-12-5-4-10-19(21)22/h4-6,10-13,17,22-23,25H,1-3,7-9,14-16H2.
What are the key properties of N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine?
N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine has a molecular weight of 351.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine is sourced from PubChem (CID 13469337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).