N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane

C29H43N5O3 — CID 171085993

About N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane

N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane (PubChem CID 171085993) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane.

Molecular Properties

• Compound Name: N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane
• PubChem CID: 171085993
• Molecular Formula: C29H43N5O3
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.34
• IUPAC Name: N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane
• SMILES: C/N=C/C(=C\N)c1cc(OC)cc(C(C)NC(=O)c2cc(N3CCN(CCO)CC3)ccc2C)c1.CC
• InChI: InChI=1S/C27H37N5O3.C2H6/c1-19-5-6-24(32-9-7-31(8-10-32)11-12-33)16-26(19)27(34)30-20(2)21-13-22(15-25(14-21)35-4)23(17-28)18-29-3;1-2/h5-6,13-18,20,33H,7-12,28H2,1-4H3,(H,30,34);1-2H3/b23-17+,29-18+
• InChIKey: BZEWSALFZVJBTP-ZSVZUECJSA-N
• XLogP: 3.64
• TPSA: 103.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane?

The IUPAC name of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane (CID 171085993) is N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane.

What is the SMILES notation for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane?

The canonical SMILES for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane is C/N=C/C(=C\N)c1cc(OC)cc(C(C)NC(=O)c2cc(N3CCN(CCO)CC3)ccc2C)c1.CC.

What is the InChIKey of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane?

The InChIKey is BZEWSALFZVJBTP-ZSVZUECJSA-N. The full InChI is InChI=1S/C27H37N5O3.C2H6/c1-19-5-6-24(32-9-7-31(8-10-32)11-12-33)16-26(19)27(34)30-20(2)21-13-22(15-25(14-21)35-4)23(17-28)18-29-3;1-2/h5-6,13-18,20,33H,7-12,28H2,1-4H3,(H,30,34);1-2H3/b23-17+,29-18+;.

What are the key properties of N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane?

N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane has a molecular weight of 509.70 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-methoxyphenyl]ethyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbenzamide;ethane is sourced from PubChem (CID 171085993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).