1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine

C25H35N3S — CID 145230215

About 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine

1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine (PubChem CID 145230215) has the molecular formula C25H35N3S and a molecular weight of 409.64 g/mol. Its IUPAC name is 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine
• PubChem CID: 145230215
• Molecular Formula: C25H35N3S
• Molecular Weight: 409.64 g/mol
• Exact Mass: 409.26
• IUPAC Name: 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine
• SMILES: C=C(NCC(CC1=CC=C(C)CC1)N(C)C)NC(C)Cc1csc2ccccc12
• InChI: InChI=1S/C25H35N3S/c1-18-10-12-21(13-11-18)15-23(28(4)5)16-26-20(3)27-19(2)14-22-17-29-25-9-7-6-8-24(22)25/h6-10,12,17,19,23,26-27H,3,11,13-16H2,1-2,4-5H3
• InChIKey: UFDASLNJIMQRFH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine?

The IUPAC name of 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine (CID 145230215) is 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine.

What is the SMILES notation for 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine?

The canonical SMILES for 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine is C=C(NCC(CC1=CC=C(C)CC1)N(C)C)NC(C)Cc1csc2ccccc12.

What is the InChIKey of 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine?

The InChIKey is UFDASLNJIMQRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3S/c1-18-10-12-21(13-11-18)15-23(28(4)5)16-26-20(3)27-19(2)14-22-17-29-25-9-7-6-8-24(22)25/h6-10,12,17,19,23,26-27H,3,11,13-16H2,1-2,4-5H3.

What are the key properties of 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine?

1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine has a molecular weight of 409.64 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-[1-(1-benzothiophen-3-yl)propan-2-ylamino]ethenyl]-2-N,2-N-dimethyl-3-(4-methylcyclohexa-1,3-dien-1-yl)propane-1,2-diamine is sourced from PubChem (CID 145230215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).