2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine

C22H41N5O — CID 142828341

IUPAC2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine
SMILESCCN1CCN(C2=CCC(N)=C(NCC(OC)N(CC)CC)C=C2C)C(C)C1
InChIInChI=1S/C22H41N5O/c1-7-25-12-13-27(18(5)16-25)21-11-10-19(23)20(14-17(21)4)24-15-22(28-6)26(8-2)9-3/h11,14,18,22,24H,7-10,12-13,15-16,23H2,1-6H3
InChIKeyVGHGJIPOBVOUEW-UHFFFAOYSA-N
MW391.60 g/mol
LogP2.32
Rot. Bonds9

About 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine

2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine (PubChem CID 142828341) has the molecular formula C22H41N5O and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine
PubChem CID142828341
Molecular FormulaC22H41N5O
Molecular Weight391.60 g/mol
Exact Mass391.33
IUPAC Name2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine
SMILESCCN1CCN(C2=CCC(N)=C(NCC(OC)N(CC)CC)C=C2C)C(C)C1
InChIInChI=1S/C22H41N5O/c1-7-25-12-13-27(18(5)16-25)21-11-10-19(23)20(14-17(21)4)24-15-22(28-6)26(8-2)9-3/h11,14,18,22,24H,7-10,12-13,15-16,23H2,1-6H3
InChIKeyVGHGJIPOBVOUEW-UHFFFAOYSA-N
XLogP2.32
TPSA57.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-3-tert-butyl-6-methyl-N-(2-morpholin-4-ylethyl)hepta-1,3,5-trien-2-amine
CID 89355297
(3E,5Z)-4,6-dimethyl-N-(1-morpholin-4-ylpropan-2-yl)nona-1,3,5-trien-5-amine
CID 118146494
1-(1-Butan-2-yl-5,6-dimethyl-2-pyridinylidene)-2-[4-(2-methoxyethyl)-4-methylpiperazin-4-ium-1-yl]prop-2-en-1-amine
CID 123648617
(3Z)-3-N-(1-methoxypropan-2-yl)-2-N,2-N,2-trimethylhexa-3,5-diene-2,3-diamine
CID 135181463
1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine
CID 138546581
(3Z,5Z)-N,4-dimethyl-2-morpholin-4-ylhepta-3,5-dien-3-amine
CID 142300770
ethane;5-methyl-N-(2-morpholin-4-ylethyl)-1,2-dihydropyridin-3-amine
CID 142345364
1,5-dimethyl-N-(2-morpholin-4-ylethyl)-2H-pyridin-3-amine;ethane
CID 142345398
2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine;ethane
CID 142828340
4-[(2E)-2-(5-cyclohexa-1,5-dien-1-yl-2-methylidene-1-pyridinyl)-3-methylpenta-2,4-dienyl]morpholine;N-methylethanamine
CID 144748050
(4E,6E)-2-methyl-N-(1-morpholin-4-ylpropan-2-yl)-5,7-bis(prop-1-en-2-yl)undeca-2,4,6-trien-6-amine
CID 144858279
but-1-ene;ethane;(3Z)-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-amine
CID 144915416

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine?
The IUPAC name of 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine (CID 142828341) is 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine?
The canonical SMILES for 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine is CCN1CCN(C2=CCC(N)=C(NCC(OC)N(CC)CC)C=C2C)C(C)C1.
What is the InChIKey of 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine?
The InChIKey is VGHGJIPOBVOUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O/c1-7-25-12-13-27(18(5)16-25)21-11-10-19(23)20(14-17(21)4)24-15-22(28-6)26(8-2)9-3/h11,14,18,22,24H,7-10,12-13,15-16,23H2,1-6H3.
What are the key properties of 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine?
2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine has a molecular weight of 391.60 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine is sourced from PubChem (CID 142828341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).