3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide

C19H32N6O4 — CID 175826968

IUPAC3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide
SMILESO=C(CN1CCNCCNCCNCC1)NCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C19H32N6O4/c26-16-2-1-15(13-17(16)27)19(29)24-8-7-23-18(28)14-25-11-9-21-5-3-20-4-6-22-10-12-25/h1-2,13,20-22,26-27H,3-12,14H2,(H,23,28)(H,24,29)
InChIKeyXFXIHAAQLRDEKC-UHFFFAOYSA-N
MW408.50 g/mol
LogP-1.97
Rot. Bonds6

About 3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide

3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide (PubChem CID 175826968) has the molecular formula C19H32N6O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide
PubChem CID175826968
Molecular FormulaC19H32N6O4
Molecular Weight408.50 g/mol
Exact Mass408.25
IUPAC Name3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide
SMILESO=C(CN1CCNCCNCCNCC1)NCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C19H32N6O4/c26-16-2-1-15(13-17(16)27)19(29)24-8-7-23-18(28)14-25-11-9-21-5-3-20-4-6-22-10-12-25/h1-2,13,20-22,26-27H,3-12,14H2,(H,23,28)(H,24,29)
InChIKeyXFXIHAAQLRDEKC-UHFFFAOYSA-N
XLogP-1.97
TPSA137.99 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 5-1.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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4-methyl-N-[2-[(2-piperidin-1-ylacetyl)amino]ethyl]benzamide
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3-hydroxy-N-(2-piperazin-1-ylethyl)benzamide
CID 43600333
4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid
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CID 28505813
4-fluoro-N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butyl]benzamide
CID 119391611
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
2-piperazin-1-yl-N-(2-pyridin-4-ylethyl)acetamide
CID 54943649
3-bromo-4-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 81471524
2-(1,4-diazepan-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 62839241
3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
CID 107728714

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide (CID 175826968) is 3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide is O=C(CN1CCNCCNCCNCC1)NCCNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide?
The InChIKey is XFXIHAAQLRDEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O4/c26-16-2-1-15(13-17(16)27)19(29)24-8-7-23-18(28)14-25-11-9-21-5-3-20-4-6-22-10-12-25/h1-2,13,20-22,26-27H,3-12,14H2,(H,23,28)(H,24,29).
What are the key properties of 3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide?
3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide has a molecular weight of 408.50 g/mol, XLogP of -1.97, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 175826968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).