4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide

C21H23N5O3 — CID 166634727

IUPAC4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)C(Cc2cnc[nH]2)NCc2cccc(O)c2)cc1
InChIInChI=1S/C21H23N5O3/c22-20(28)16-6-4-14(5-7-16)10-25-21(29)19(9-17-12-23-13-26-17)24-11-15-2-1-3-18(27)8-15/h1-8,12-13,19,24,27H,9-11H2,(H2,22,28)(H,23,26)(H,25,29)
InChIKeyJAPHWAPBFKXSDG-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.23
Rot. Bonds9

About 4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide

4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide (PubChem CID 166634727) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide
PubChem CID166634727
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)C(Cc2cnc[nH]2)NCc2cccc(O)c2)cc1
InChIInChI=1S/C21H23N5O3/c22-20(28)16-6-4-14(5-7-16)10-25-21(29)19(9-17-12-23-13-26-17)24-11-15-2-1-3-18(27)8-15/h1-8,12-13,19,24,27H,9-11H2,(H2,22,28)(H,23,26)(H,25,29)
InChIKeyJAPHWAPBFKXSDG-UHFFFAOYSA-N
XLogP1.23
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide (CID 166634727) is 4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide is NC(=O)c1ccc(CNC(=O)C(Cc2cnc[nH]2)NCc2cccc(O)c2)cc1.
What is the InChIKey of 4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide?
The InChIKey is JAPHWAPBFKXSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c22-20(28)16-6-4-14(5-7-16)10-25-21(29)19(9-17-12-23-13-26-17)24-11-15-2-1-3-18(27)8-15/h1-8,12-13,19,24,27H,9-11H2,(H2,22,28)(H,23,26)(H,25,29).
What are the key properties of 4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide?
4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide has a molecular weight of 393.45 g/mol, XLogP of 1.23, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(3-hydroxyphenyl)methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]benzamide is sourced from PubChem (CID 166634727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).