N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride

C24H38ClN5 — CID 126518376

IUPACN'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride
SMILESCN(C)C1=CCC(CCC(NCC2CC=CCN2)N/C(Cl)=N/C2CC=CCC2)C=C1
InChIInChI=1S/C24H38ClN5/c1-30(2)22-14-11-19(12-15-22)13-16-23(27-18-21-10-6-7-17-26-21)29-24(25)28-20-8-4-3-5-9-20/h3-4,6-7,11,14-15,19-21,23,26-27H,5,8-10,12-13,16-18H2,1-2H3,(H,28,29)
InChIKeyICNSBJVRBJLWOW-UHFFFAOYSA-N
MW432.06 g/mol
LogP3.92
Rot. Bonds9

About N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride

N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride (PubChem CID 126518376) has the molecular formula C24H38ClN5 and a molecular weight of 432.06 g/mol. Its IUPAC name is N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride
PubChem CID126518376
Molecular FormulaC24H38ClN5
Molecular Weight432.06 g/mol
Exact Mass431.28
IUPAC NameN'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride
SMILESCN(C)C1=CCC(CCC(NCC2CC=CCN2)N/C(Cl)=N/C2CC=CCC2)C=C1
InChIInChI=1S/C24H38ClN5/c1-30(2)22-14-11-19(12-15-22)13-16-23(27-18-21-10-6-7-17-26-21)29-24(25)28-20-8-4-3-5-9-20/h3-4,6-7,11,14-15,19-21,23,26-27H,5,8-10,12-13,16-18H2,1-2H3,(H,28,29)
InChIKeyICNSBJVRBJLWOW-UHFFFAOYSA-N
XLogP3.92
TPSA51.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.06
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride?
The IUPAC name of N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride (CID 126518376) is N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride.
What is the SMILES notation for N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride?
The canonical SMILES for N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride is CN(C)C1=CCC(CCC(NCC2CC=CCN2)N/C(Cl)=N/C2CC=CCC2)C=C1.
What is the InChIKey of N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride?
The InChIKey is ICNSBJVRBJLWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38ClN5/c1-30(2)22-14-11-19(12-15-22)13-16-23(27-18-21-10-6-7-17-26-21)29-24(25)28-20-8-4-3-5-9-20/h3-4,6-7,11,14-15,19-21,23,26-27H,5,8-10,12-13,16-18H2,1-2H3,(H,28,29).
What are the key properties of N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride?
N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride has a molecular weight of 432.06 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride is sourced from PubChem (CID 126518376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).