3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide

C14H24ClN3 — CID 173489057

IUPAC3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide
SMILESC=C(Cl)NC=C(C)/C(N)=N/[C@H](C)/C(C)=C\CCC
InChIInChI=1S/C14H24ClN3/c1-6-7-8-10(2)12(4)18-14(16)11(3)9-17-13(5)15/h8-9,12,17H,5-7H2,1-4H3,(H2,16,18)/b10-8-,11-9?/t12-/m1/s1
InChIKeyMQSJYTCZJRFLLL-IOEDTLEKSA-N
MW269.82 g/mol
LogP3.68
Rot. Bonds7

About 3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide

3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide (PubChem CID 173489057) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide.

Molecular Properties

Compound Name3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide
PubChem CID173489057
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide
SMILESC=C(Cl)NC=C(C)/C(N)=N/[C@H](C)/C(C)=C\CCC
InChIInChI=1S/C14H24ClN3/c1-6-7-8-10(2)12(4)18-14(16)11(3)9-17-13(5)15/h8-9,12,17H,5-7H2,1-4H3,(H2,16,18)/b10-8-,11-9?/t12-/m1/s1
InChIKeyMQSJYTCZJRFLLL-IOEDTLEKSA-N
XLogP3.68
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide?
The IUPAC name of 3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide (CID 173489057) is 3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide.
What is the SMILES notation for 3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide?
The canonical SMILES for 3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide is C=C(Cl)NC=C(C)/C(N)=N/[C@H](C)/C(C)=C\CCC.
What is the InChIKey of 3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide?
The InChIKey is MQSJYTCZJRFLLL-IOEDTLEKSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-6-7-8-10(2)12(4)18-14(16)11(3)9-17-13(5)15/h8-9,12,17H,5-7H2,1-4H3,(H2,16,18)/b10-8-,11-9?/t12-/m1/s1.
What are the key properties of 3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide?
3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide has a molecular weight of 269.82 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethenylamino)-2-methyl-N'-[(Z,2R)-3-methylhept-3-en-2-yl]prop-2-enimidamide is sourced from PubChem (CID 173489057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).