2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide

C20H21N5O3 — CID 134813427

IUPAC2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC(=O)NCc2ccnc(-n3ccnc3)c2)c(O)c1
InChIInChI=1S/C20H21N5O3/c1-14-2-3-16(17(26)10-14)20(28)23-7-5-19(27)24-12-15-4-6-22-18(11-15)25-9-8-21-13-25/h2-4,6,8-11,13,26H,5,7,12H2,1H3,(H,23,28)(H,24,27)
InChIKeyDVZJQDUWFHTPEH-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.72
Rot. Bonds7

About 2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide

2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide (PubChem CID 134813427) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide
PubChem CID134813427
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC(=O)NCc2ccnc(-n3ccnc3)c2)c(O)c1
InChIInChI=1S/C20H21N5O3/c1-14-2-3-16(17(26)10-14)20(28)23-7-5-19(27)24-12-15-4-6-22-18(11-15)25-9-8-21-13-25/h2-4,6,8-11,13,26H,5,7,12H2,1H3,(H,23,28)(H,24,27)
InChIKeyDVZJQDUWFHTPEH-UHFFFAOYSA-N
XLogP1.72
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide?
The IUPAC name of 2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide (CID 134813427) is 2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide.
What is the SMILES notation for 2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide?
The canonical SMILES for 2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCC(=O)NCc2ccnc(-n3ccnc3)c2)c(O)c1.
What is the InChIKey of 2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide?
The InChIKey is DVZJQDUWFHTPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14-2-3-16(17(26)10-14)20(28)23-7-5-19(27)24-12-15-4-6-22-18(11-15)25-9-8-21-13-25/h2-4,6,8-11,13,26H,5,7,12H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide?
2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide has a molecular weight of 379.42 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[3-[(2-imidazol-1-yl-4-pyridinyl)methylamino]-3-oxopropyl]-4-methylbenzamide is sourced from PubChem (CID 134813427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).