(2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine

C18H27ClN4 — CID 177189073

IUPAC(2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine
SMILESC=C/C=C(N)\C=C(/C)CN(C)CCN(C)Cc1cc(Cl)ccn1
InChIInChI=1S/C18H27ClN4/c1-5-6-17(20)11-15(2)13-22(3)9-10-23(4)14-18-12-16(19)7-8-21-18/h5-8,11-12H,1,9-10,13-14,20H2,2-4H3/b15-11+,17-6+
InChIKeyCWCNRFMJXPBLQB-NNRYYXNUSA-N
MW334.90 g/mol
LogP3.07
Rot. Bonds9

About (2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine

(2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine (PubChem CID 177189073) has the molecular formula C18H27ClN4 and a molecular weight of 334.90 g/mol. Its IUPAC name is (2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine.

Molecular Properties

Compound Name(2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine
PubChem CID177189073
Molecular FormulaC18H27ClN4
Molecular Weight334.90 g/mol
Exact Mass334.19
IUPAC Name(2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine
SMILESC=C/C=C(N)\C=C(/C)CN(C)CCN(C)Cc1cc(Cl)ccn1
InChIInChI=1S/C18H27ClN4/c1-5-6-17(20)11-15(2)13-22(3)9-10-23(4)14-18-12-16(19)7-8-21-18/h5-8,11-12H,1,9-10,13-14,20H2,2-4H3/b15-11+,17-6+
InChIKeyCWCNRFMJXPBLQB-NNRYYXNUSA-N
XLogP3.07
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.90
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine?
The IUPAC name of (2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine (CID 177189073) is (2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine.
What is the SMILES notation for (2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine?
The canonical SMILES for (2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine is C=C/C=C(N)\C=C(/C)CN(C)CCN(C)Cc1cc(Cl)ccn1.
What is the InChIKey of (2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine?
The InChIKey is CWCNRFMJXPBLQB-NNRYYXNUSA-N. The full InChI is InChI=1S/C18H27ClN4/c1-5-6-17(20)11-15(2)13-22(3)9-10-23(4)14-18-12-16(19)7-8-21-18/h5-8,11-12H,1,9-10,13-14,20H2,2-4H3/b15-11+,17-6+.
What are the key properties of (2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine?
(2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine has a molecular weight of 334.90 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-N-[2-[(4-chloro-2-pyridinyl)methyl-methylamino]ethyl]-1-N,2-dimethylhepta-2,4,6-triene-1,4-diamine is sourced from PubChem (CID 177189073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).