ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate

C31H34N4O3 — CID 18404984

IUPACethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(Cc3ccccc3)C(=O)CCC(=O)OCC)cc2C)cc1
InChIInChI=1S/C31H34N4O3/c1-4-38-30(37)17-16-29(36)35(21-24-9-6-5-7-10-24)28-20-22(2)26(19-23(28)3)11-8-18-34-27-14-12-25(13-15-27)31(32)33/h5-7,9-10,12-15,19-20,34H,4,16-18,21H2,1-3H3,(H3,32,33)
InChIKeyJEHVMYBLXRYOQC-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.93
Rot. Bonds10

About ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate

ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate (PubChem CID 18404984) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate
PubChem CID18404984
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Nameethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(Cc3ccccc3)C(=O)CCC(=O)OCC)cc2C)cc1
InChIInChI=1S/C31H34N4O3/c1-4-38-30(37)17-16-29(36)35(21-24-9-6-5-7-10-24)28-20-22(2)26(19-23(28)3)11-8-18-34-27-14-12-25(13-15-27)31(32)33/h5-7,9-10,12-15,19-20,34H,4,16-18,21H2,1-3H3,(H3,32,33)
InChIKeyJEHVMYBLXRYOQC-UHFFFAOYSA-N
XLogP4.93
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate (CID 18404984) is ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate is [H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(Cc3ccccc3)C(=O)CCC(=O)OCC)cc2C)cc1.
What is the InChIKey of ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate?
The InChIKey is JEHVMYBLXRYOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-4-38-30(37)17-16-29(36)35(21-24-9-6-5-7-10-24)28-20-22(2)26(19-23(28)3)11-8-18-34-27-14-12-25(13-15-27)31(32)33/h5-7,9-10,12-15,19-20,34H,4,16-18,21H2,1-3H3,(H3,32,33).
What are the key properties of ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate?
ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate has a molecular weight of 510.64 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-benzyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]-4-oxobutanoate is sourced from PubChem (CID 18404984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).