N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine

C22H32N2O — CID 54364988

IUPACN',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine
SMILESCCC1=CC2=C3C(=CCOC2C=C1)C=CCC3NCCN(CC)CC
InChIInChI=1S/C22H32N2O/c1-4-17-10-11-21-19(16-17)22-18(12-15-25-21)8-7-9-20(22)23-13-14-24(5-2)6-3/h7-8,10-12,16,20-21,23H,4-6,9,13-15H2,1-3H3
InChIKeyUPDZOHUNNVLMST-UHFFFAOYSA-N
MW340.51 g/mol
LogP3.77
Rot. Bonds7

About N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine

N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine (PubChem CID 54364988) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine
PubChem CID54364988
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC NameN',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine
SMILESCCC1=CC2=C3C(=CCOC2C=C1)C=CCC3NCCN(CC)CC
InChIInChI=1S/C22H32N2O/c1-4-17-10-11-21-19(16-17)22-18(12-15-25-21)8-7-9-20(22)23-13-14-24(5-2)6-3/h7-8,10-12,16,20-21,23H,4-6,9,13-15H2,1-3H3
InChIKeyUPDZOHUNNVLMST-UHFFFAOYSA-N
XLogP3.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine with MolForge

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Related Compounds

2-[(4-Methoxycyclohexa-1,5-dien-1-yl)methyl]-1-methylpiperazine
CID 68355047
3-ethylidene-6-methoxy-N-methyl-2-piperidin-1-ylhept-4-en-1-amine
CID 123983293
N-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pyrrolidin-1-ylpropan-2-yl]hexan-1-amine
CID 129295856
ethane;heptane;N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]propan-2-amine
CID 142550077
(3R)-1-[(3-methoxy-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
CID 168755329
(3R)-1-[[3-methoxy-4-(oxetan-3-yloxy)cyclohexa-1,5-dien-1-yl]methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
CID 168755437

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine (CID 54364988) is N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine is CCC1=CC2=C3C(=CCOC2C=C1)C=CCC3NCCN(CC)CC.
What is the InChIKey of N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine?
The InChIKey is UPDZOHUNNVLMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-4-17-10-11-21-19(16-17)22-18(12-15-25-21)8-7-9-20(22)23-13-14-24(5-2)6-3/h7-8,10-12,16,20-21,23H,4-6,9,13-15H2,1-3H3.
What are the key properties of N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine?
N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine has a molecular weight of 340.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(2-ethyl-4a,6,10,11-tetrahydrobenzo[d][1]benzoxepin-11-yl)ethane-1,2-diamine is sourced from PubChem (CID 54364988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).