N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate

C44H57N9O7 — CID 161121606

About N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate (PubChem CID 161121606) has the molecular formula C44H57N9O7 and a molecular weight of 824.00 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate
• PubChem CID: 161121606
• Molecular Formula: C44H57N9O7
• Molecular Weight: 824.00 g/mol
• Exact Mass: 823.44
• IUPAC Name: N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate
• SMILES: CCN1CCN(C(=O)N(Cc2ccc(C(=O)CN)cn2)c2ccc(OC)cc2)CC1.CCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccc(OC)cc2)CC1
• InChI: InChI=1S/C22H29N5O3.C22H28N4O4/c1-3-25-10-12-26(13-11-25)22(29)27(19-6-8-20(30-2)9-7-19)16-18-5-4-17(15-24-18)21(28)14-23;1-4-24-11-13-25(14-12-24)22(28)26(19-7-9-20(29-2)10-8-19)16-18-6-5-17(15-23-18)21(27)30-3/h4-9,15H,3,10-14,16,23H2,1-2H3;5-10,15H,4,11-14,16H2,1-3H3
• InChIKey: ULAGOHVPPGWXEI-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 167.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.00
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate?

The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate (CID 161121606) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate.

What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate?

The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate is CCN1CCN(C(=O)N(Cc2ccc(C(=O)CN)cn2)c2ccc(OC)cc2)CC1.CCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cn2)c2ccc(OC)cc2)CC1.

What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate?

The InChIKey is ULAGOHVPPGWXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.C22H28N4O4/c1-3-25-10-12-26(13-11-25)22(29)27(19-6-8-20(30-2)9-7-19)16-18-5-4-17(15-24-18)21(28)14-23;1-4-24-11-13-25(14-12-24)22(28)26(19-7-9-20(29-2)10-8-19)16-18-6-5-17(15-23-18)21(27)30-3/h4-9,15H,3,10-14,16,23H2,1-2H3;5-10,15H,4,11-14,16H2,1-3H3.

What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate?

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate has a molecular weight of 824.00 g/mol, XLogP of 4.64, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 161121606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).