4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide

C27H35I2N7O2 — CID 15179519

IUPAC4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide
SMILESN#CN/C(=N\CCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1cc(I)c(N)c(I)c1
InChIInChI=1S/C27H35I2N7O2/c28-23-16-21(17-24(29)25(23)31)26(37)32-10-11-34-27(35-19-30)33-9-2-5-14-38-22-8-6-7-20(15-22)18-36-12-3-1-4-13-36/h6-8,15-17H,1-5,9-14,18,31H2,(H,32,37)(H2,33,34,35)
InChIKeyPSXDKYOCSOEUPK-UHFFFAOYSA-N
MW743.43 g/mol
LogP4.07
Rot. Bonds12

About 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide

4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide (PubChem CID 15179519) has the molecular formula C27H35I2N7O2 and a molecular weight of 743.43 g/mol. Its IUPAC name is 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide.

Molecular Properties

Compound Name4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide
PubChem CID15179519
Molecular FormulaC27H35I2N7O2
Molecular Weight743.43 g/mol
Exact Mass743.09
IUPAC Name4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide
SMILESN#CN/C(=N\CCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1cc(I)c(N)c(I)c1
InChIInChI=1S/C27H35I2N7O2/c28-23-16-21(17-24(29)25(23)31)26(37)32-10-11-34-27(35-19-30)33-9-2-5-14-38-22-8-6-7-20(15-22)18-36-12-3-1-4-13-36/h6-8,15-17H,1-5,9-14,18,31H2,(H,32,37)(H2,33,34,35)
InChIKeyPSXDKYOCSOEUPK-UHFFFAOYSA-N
XLogP4.07
TPSA127.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.43
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide
CID 15179518
1-(2-aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 15179485
N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-4-phenylbutanamide
CID 15179529
tert-butyl N-[4-[2-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethylamino]-2-oxoethyl]phenyl]carbamate
CID 15179531
1-cyano-3-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 10346858
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 12774390
2-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzene-1,2-dicarboxamide
CID 20567167
1-cyano-2-[2-hydroxy-3-(2-nitroanilino)propyl]-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 15179503
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide
CID 13277578

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide?
The IUPAC name of 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide (CID 15179519) is 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide.
What is the SMILES notation for 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide?
The canonical SMILES for 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide is N#CN/C(=N\CCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1cc(I)c(N)c(I)c1.
What is the InChIKey of 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide?
The InChIKey is PSXDKYOCSOEUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35I2N7O2/c28-23-16-21(17-24(29)25(23)31)26(37)32-10-11-34-27(35-19-30)33-9-2-5-14-38-22-8-6-7-20(15-22)18-36-12-3-1-4-13-36/h6-8,15-17H,1-5,9-14,18,31H2,(H,32,37)(H2,33,34,35).
What are the key properties of 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide?
4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide has a molecular weight of 743.43 g/mol, XLogP of 4.07, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[[N-cyano-N'-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]carbamimidoyl]amino]ethyl]-3,5-diiodobenzamide is sourced from PubChem (CID 15179519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).