ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine

C22H38N4 — CID 145472693

IUPACethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine
SMILESCC.CC.CCN(Cc1ccncc1)CC(N)CCc1cncc(C)c1
InChIInChI=1S/C18H26N4.2C2H6/c1-3-22(13-16-6-8-20-9-7-16)14-18(19)5-4-17-10-15(2)11-21-12-17;2*1-2/h6-12,18H,3-5,13-14,19H2,1-2H3;2*1-2H3
InChIKeyMJSFASRMXWBDSF-UHFFFAOYSA-N
MW358.57 g/mol
LogP4.62
Rot. Bonds8

About ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine

ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine (PubChem CID 145472693) has the molecular formula C22H38N4 and a molecular weight of 358.57 g/mol. Its IUPAC name is ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine.

Molecular Properties

Compound Nameethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine
PubChem CID145472693
Molecular FormulaC22H38N4
Molecular Weight358.57 g/mol
Exact Mass358.31
IUPAC Nameethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine
SMILESCC.CC.CCN(Cc1ccncc1)CC(N)CCc1cncc(C)c1
InChIInChI=1S/C18H26N4.2C2H6/c1-3-22(13-16-6-8-20-9-7-16)14-18(19)5-4-17-10-15(2)11-21-12-17;2*1-2/h6-12,18H,3-5,13-14,19H2,1-2H3;2*1-2H3
InChIKeyMJSFASRMXWBDSF-UHFFFAOYSA-N
XLogP4.62
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine?
The IUPAC name of ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine (CID 145472693) is ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine.
What is the SMILES notation for ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine?
The canonical SMILES for ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine is CC.CC.CCN(Cc1ccncc1)CC(N)CCc1cncc(C)c1.
What is the InChIKey of ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine?
The InChIKey is MJSFASRMXWBDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4.2C2H6/c1-3-22(13-16-6-8-20-9-7-16)14-18(19)5-4-17-10-15(2)11-21-12-17;2*1-2/h6-12,18H,3-5,13-14,19H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine?
ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine has a molecular weight of 358.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-ethyl-4-(5-methyl-3-pyridinyl)-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine is sourced from PubChem (CID 145472693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).