(1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine

C21H41N3 — CID 138706122

IUPAC(1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine
SMILESC=C(NCCC(CC)CC(C)CC)/C(=C\NC)CNCC=C(C)C
InChIInChI=1S/C21H41N3/c1-8-18(5)14-20(9-2)11-13-24-19(6)21(15-22-7)16-23-12-10-17(3)4/h10,15,18,20,22-24H,6,8-9,11-14,16H2,1-5,7H3/b21-15-
InChIKeyDSXNMHHJUAINIA-QNGOZBTKSA-N
MW335.58 g/mol
LogP4.60
Rot. Bonds14

About (1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine

(1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine (PubChem CID 138706122) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is (1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine
PubChem CID138706122
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name(1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine
SMILESC=C(NCCC(CC)CC(C)CC)/C(=C\NC)CNCC=C(C)C
InChIInChI=1S/C21H41N3/c1-8-18(5)14-20(9-2)11-13-24-19(6)21(15-22-7)16-23-12-10-17(3)4/h10,15,18,20,22-24H,6,8-9,11-14,16H2,1-5,7H3/b21-15-
InChIKeyDSXNMHHJUAINIA-QNGOZBTKSA-N
XLogP4.60
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine?
The IUPAC name of (1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine (CID 138706122) is (1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine?
The canonical SMILES for (1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine is C=C(NCCC(CC)CC(C)CC)/C(=C\NC)CNCC=C(C)C.
What is the InChIKey of (1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine?
The InChIKey is DSXNMHHJUAINIA-QNGOZBTKSA-N. The full InChI is InChI=1S/C21H41N3/c1-8-18(5)14-20(9-2)11-13-24-19(6)21(15-22-7)16-23-12-10-17(3)4/h10,15,18,20,22-24H,6,8-9,11-14,16H2,1-5,7H3/b21-15-.
What are the key properties of (1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine?
(1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine has a molecular weight of 335.58 g/mol, XLogP of 4.60, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-N-(3-ethyl-5-methylheptyl)-1-N-methyl-2-[(3-methylbut-2-enylamino)methyl]buta-1,3-diene-1,3-diamine is sourced from PubChem (CID 138706122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).