ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate

C22H35N3O2 — CID 143987279

IUPACethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate
SMILESC=C/C(=c1/nccc/c1=C/C)N1CCCN(C(CC)C(=O)OC)CC1.CC
InChIInChI=1S/C20H29N3O2.C2H6/c1-5-16-10-8-11-21-19(16)17(6-2)22-12-9-13-23(15-14-22)18(7-3)20(24)25-4;1-2/h5-6,8,10-11,18H,2,7,9,12-15H2,1,3-4H3;1-2H3/b16-5-,19-17-;
InChIKeyDQFTUPUXLSENKW-IYCFUMDRSA-N
MW373.54 g/mol
LogP2.16
Rot. Bonds5

About ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate

ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate (PubChem CID 143987279) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate
PubChem CID143987279
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Nameethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate
SMILESC=C/C(=c1/nccc/c1=C/C)N1CCCN(C(CC)C(=O)OC)CC1.CC
InChIInChI=1S/C20H29N3O2.C2H6/c1-5-16-10-8-11-21-19(16)17(6-2)22-12-9-13-23(15-14-22)18(7-3)20(24)25-4;1-2/h5-6,8,10-11,18H,2,7,9,12-15H2,1,3-4H3;1-2H3/b16-5-,19-17-;
InChIKeyDQFTUPUXLSENKW-IYCFUMDRSA-N
XLogP2.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate?
The IUPAC name of ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate (CID 143987279) is ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate.
What is the SMILES notation for ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate?
The canonical SMILES for ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate is C=C/C(=c1/nccc/c1=C/C)N1CCCN(C(CC)C(=O)OC)CC1.CC.
What is the InChIKey of ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate?
The InChIKey is DQFTUPUXLSENKW-IYCFUMDRSA-N. The full InChI is InChI=1S/C20H29N3O2.C2H6/c1-5-16-10-8-11-21-19(16)17(6-2)22-12-9-13-23(15-14-22)18(7-3)20(24)25-4;1-2/h5-6,8,10-11,18H,2,7,9,12-15H2,1,3-4H3;1-2H3/b16-5-,19-17-;.
What are the key properties of ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate?
ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate has a molecular weight of 373.54 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[(1Z)-1-[(3Z)-3-ethylidene-2-pyridinylidene]prop-2-enyl]-1,4-diazepan-1-yl]butanoate is sourced from PubChem (CID 143987279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).