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

C24H47N5O — CID 142828340

IUPAC2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine;ethane
SMILESCC.CCN1CCN(C2=CCC(N)=C(NCC(OC)N(CC)CC)C=C2C)C(C)C1
InChIInChI=1S/C22H41N5O.C2H6/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;1-2/h11,14,18,22,24H,7-10,12-13,15-16,23H2,1-6H3;1-2H3
InChIKeyRQOXBQHVQRBIMW-UHFFFAOYSA-N
MW421.67 g/mol
LogP3.35
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;ethane

2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine;ethane (PubChem CID 142828340) has the molecular formula C24H47N5O and a molecular weight of 421.67 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;ethane.

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;ethane
PubChem CID142828340
Molecular FormulaC24H47N5O
Molecular Weight421.67 g/mol
Exact Mass421.38
IUPAC Name2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine;ethane
SMILESCC.CCN1CCN(C2=CCC(N)=C(NCC(OC)N(CC)CC)C=C2C)C(C)C1
InChIInChI=1S/C22H41N5O.C2H6/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;1-2/h11,14,18,22,24H,7-10,12-13,15-16,23H2,1-6H3;1-2H3
InChIKeyRQOXBQHVQRBIMW-UHFFFAOYSA-N
XLogP3.35
TPSA57.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.67
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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
(3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine
CID 145062250

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;ethane?
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;ethane (CID 142828340) is 2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is RQOXBQHVQRBIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O.C2H6/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;1-2/h11,14,18,22,24H,7-10,12-13,15-16,23H2,1-6H3;1-2H3.
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;ethane?
2-N-[2-(diethylamino)-2-methoxyethyl]-5-(4-ethyl-2-methylpiperazin-1-yl)-4-methylcyclohepta-1,3,5-triene-1,2-diamine;ethane has a molecular weight of 421.67 g/mol, XLogP of 3.35, 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;ethane is sourced from PubChem (CID 142828340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).