N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine

C21H28N2O3S — CID 166234247

IUPACN'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine
SMILESCOc1cc(NCCNC2CCCSc3ccc(OC)cc32)cc(OC)c1
InChIInChI=1S/C21H28N2O3S/c1-24-16-6-7-21-19(14-16)20(5-4-10-27-21)23-9-8-22-15-11-17(25-2)13-18(12-15)26-3/h6-7,11-14,20,22-23H,4-5,8-10H2,1-3H3
InChIKeyNFNYLISPQXWCIY-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.34
Rot. Bonds8

About N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine

N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine (PubChem CID 166234247) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine
PubChem CID166234247
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine
SMILESCOc1cc(NCCNC2CCCSc3ccc(OC)cc32)cc(OC)c1
InChIInChI=1S/C21H28N2O3S/c1-24-16-6-7-21-19(14-16)20(5-4-10-27-21)23-9-8-22-15-11-17(25-2)13-18(12-15)26-3/h6-7,11-14,20,22-23H,4-5,8-10H2,1-3H3
InChIKeyNFNYLISPQXWCIY-UHFFFAOYSA-N
XLogP4.34
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol
CID 99824226
N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 102972118
N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
CID 166232672
2-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethanamine
CID 82388911
N-(3,3-dimethylbutyl)-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 62949456
N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 112800989
6-methoxy-3,4-dihydro-2H-thiochromene-4-carbaldehyde
CID 83909235
6-methoxy-N-(2-thiomorpholin-4-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 103783282
N-cyclopropyl-N'-(6-methoxynaphthalen-2-yl)ethane-1,2-diamine
CID 115206803
2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethanol
CID 3016750
N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine
CID 167948242
N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79239077

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine (CID 166234247) is N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine is COc1cc(NCCNC2CCCSc3ccc(OC)cc32)cc(OC)c1.
What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine?
The InChIKey is NFNYLISPQXWCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-24-16-6-7-21-19(14-16)20(5-4-10-27-21)23-9-8-22-15-11-17(25-2)13-18(12-15)26-3/h6-7,11-14,20,22-23H,4-5,8-10H2,1-3H3.
What are the key properties of N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine?
N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine has a molecular weight of 388.53 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxyphenyl)-N-(7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 166234247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).