(1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine

C21H29ClN4O — CID 145386342

IUPAC(1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine
SMILESC=NN(Cl)/C=C\C=C/C=N/C(C)=C/C=C/OCCCc1ccccc1.CN
InChIInChI=1S/C20H24ClN3O.CH5N/c1-19(23-15-7-4-8-16-24(21)22-2)11-9-17-25-18-10-14-20-12-5-3-6-13-20;1-2/h3-9,11-13,15-17H,2,10,14,18H2,1H3;2H2,1H3/b7-4-,16-8-,17-9+,19-11+,23-15+;
InChIKeyCZGKKBGTJVZPCA-CUQYNPIJSA-N
MW388.94 g/mol
LogP4.84
Rot. Bonds11

About (1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine

(1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine (PubChem CID 145386342) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is (1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine.

Molecular Properties

Compound Name(1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine
PubChem CID145386342
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name(1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine
SMILESC=NN(Cl)/C=C\C=C/C=N/C(C)=C/C=C/OCCCc1ccccc1.CN
InChIInChI=1S/C20H24ClN3O.CH5N/c1-19(23-15-7-4-8-16-24(21)22-2)11-9-17-25-18-10-14-20-12-5-3-6-13-20;1-2/h3-9,11-13,15-17H,2,10,14,18H2,1H3;2H2,1H3/b7-4-,16-8-,17-9+,19-11+,23-15+;
InChIKeyCZGKKBGTJVZPCA-CUQYNPIJSA-N
XLogP4.84
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine?
The IUPAC name of (1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine (CID 145386342) is (1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine.
What is the SMILES notation for (1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine?
The canonical SMILES for (1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine is C=NN(Cl)/C=C\C=C/C=N/C(C)=C/C=C/OCCCc1ccccc1.CN.
What is the InChIKey of (1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine?
The InChIKey is CZGKKBGTJVZPCA-CUQYNPIJSA-N. The full InChI is InChI=1S/C20H24ClN3O.CH5N/c1-19(23-15-7-4-8-16-24(21)22-2)11-9-17-25-18-10-14-20-12-5-3-6-13-20;1-2/h3-9,11-13,15-17H,2,10,14,18H2,1H3;2H2,1H3/b7-4-,16-8-,17-9+,19-11+,23-15+;.
What are the key properties of (1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine?
(1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine has a molecular weight of 388.94 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-N-chloro-N-(methylideneamino)-5-[(2E,4E)-5-(3-phenylpropoxy)penta-2,4-dien-2-yl]iminopenta-1,3-dien-1-amine;methanamine is sourced from PubChem (CID 145386342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).