ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine

C30H54N6 — CID 142941168

IUPACethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine
SMILESCC.CCC1CN(C2=NC=C(C)C=CC2)CCN1.CCN(CC(NC)C(C)C)C1=NC=C(C)C=CC1
InChIInChI=1S/C15H27N3.C13H21N3.C2H6/c1-6-18(11-14(16-5)12(2)3)15-9-7-8-13(4)10-17-15;1-3-12-10-16(8-7-14-12)13-6-4-5-11(2)9-15-13;1-2/h7-8,10,12,14,16H,6,9,11H2,1-5H3;4-5,9,12,14H,3,6-8,10H2,1-2H3;1-2H3
InChIKeyLBXVHLGCJYQGSN-UHFFFAOYSA-N
MW498.80 g/mol
LogP5.77
Rot. Bonds6

About ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine

ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine (PubChem CID 142941168) has the molecular formula C30H54N6 and a molecular weight of 498.80 g/mol. Its IUPAC name is ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine.

Molecular Properties

Compound Nameethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine
PubChem CID142941168
Molecular FormulaC30H54N6
Molecular Weight498.80 g/mol
Exact Mass498.44
IUPAC Nameethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine
SMILESCC.CCC1CN(C2=NC=C(C)C=CC2)CCN1.CCN(CC(NC)C(C)C)C1=NC=C(C)C=CC1
InChIInChI=1S/C15H27N3.C13H21N3.C2H6/c1-6-18(11-14(16-5)12(2)3)15-9-7-8-13(4)10-17-15;1-3-12-10-16(8-7-14-12)13-6-4-5-11(2)9-15-13;1-2/h7-8,10,12,14,16H,6,9,11H2,1-5H3;4-5,9,12,14H,3,6-8,10H2,1-2H3;1-2H3
InChIKeyLBXVHLGCJYQGSN-UHFFFAOYSA-N
XLogP5.77
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-piperazin-1-yl-3H-azepine
CID 56612312
6-ethyl-2-piperazin-1-yl-3H-azepine
CID 132001988
2-(3-methylpiperazin-1-yl)-3H-azepine
CID 142940907
6-methyl-2-piperazin-1-yl-3H-azepine
CID 142941257
N,N-dimethyl-3-[[(5E)-4-methyl-5-[(Z)-pent-2-enylidene]-2-(piperazin-1-ylmethyl)-1,4-dihydropyrimidin-6-ylidene]amino]propan-1-amine;ethane
CID 143396961
N-[2-[[(2Z,4Z)-3-[[(Z,2E)-2-(aminomethylidene)pent-3-enyl]amino]-6-methylocta-2,4-dien-2-yl]-methylamino]ethyl]-N'-[(Z)-1-aminoprop-1-en-2-yl]-N-methylpropanimidamide
CID 144222133
(3E)-N-[(Z)-but-2-enyl]-4-methyl-3-[1-[(2S)-2-methylpiperazin-1-yl]ethylidene]-1H-pyrrol-2-imine;ethane;molecular hydrogen
CID 168184334
5-methyl-2-(3-propan-2-ylpiperazin-1-yl)-3H-azepine
CID 142941015
2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine
CID 142941169
1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine
CID 142941170
N,N-dimethyl-3-[[(5E)-4-methyl-5-[(Z)-pent-2-enylidene]-2-(piperazin-1-ylmethyl)-1,4-dihydropyrimidin-6-ylidene]amino]propan-1-amine
CID 143396962
(3E)-N-[(Z)-but-2-enyl]-4-methyl-3-[1-[(2S)-2-methylpiperazin-1-yl]ethylidene]-1H-pyrrol-2-imine
CID 168184335

Frequently Asked Questions

What is the IUPAC name of ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine?
The IUPAC name of ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine (CID 142941168) is ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine.
What is the SMILES notation for ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine?
The canonical SMILES for ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine is CC.CCC1CN(C2=NC=C(C)C=CC2)CCN1.CCN(CC(NC)C(C)C)C1=NC=C(C)C=CC1.
What is the InChIKey of ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine?
The InChIKey is LBXVHLGCJYQGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3.C13H21N3.C2H6/c1-6-18(11-14(16-5)12(2)3)15-9-7-8-13(4)10-17-15;1-3-12-10-16(8-7-14-12)13-6-4-5-11(2)9-15-13;1-2/h7-8,10,12,14,16H,6,9,11H2,1-5H3;4-5,9,12,14H,3,6-8,10H2,1-2H3;1-2H3.
What are the key properties of ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine?
ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine has a molecular weight of 498.80 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-ethyl-2-N,3-dimethyl-1-N-(6-methyl-3H-azepin-2-yl)butane-1,2-diamine;2-(3-ethylpiperazin-1-yl)-6-methyl-3H-azepine is sourced from PubChem (CID 142941168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).