N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide

C20H21N5O2 — CID 135962022

IUPACN-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide
SMILES[H]/N=C(\N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ncc[nH]3)cc2)c1
InChIInChI=1S/C20H21N5O2/c21-18(22)16-7-8-17(26)15(12-16)2-1-9-25-20(27)14-5-3-13(4-6-14)19-23-10-11-24-19/h3-8,10-12,26H,1-2,9H2,(H3,21,22)(H,23,24)(H,25,27)
InChIKeyYDNUAHWJIIYVHQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.43
Rot. Bonds7

About N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide

N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide (PubChem CID 135962022) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide
PubChem CID135962022
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide
SMILES[H]/N=C(\N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ncc[nH]3)cc2)c1
InChIInChI=1S/C20H21N5O2/c21-18(22)16-7-8-17(26)15(12-16)2-1-9-25-20(27)14-5-3-13(4-6-14)19-23-10-11-24-19/h3-8,10-12,26H,1-2,9H2,(H3,21,22)(H,23,24)(H,25,27)
InChIKeyYDNUAHWJIIYVHQ-UHFFFAOYSA-N
XLogP2.43
TPSA127.88 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 9886826
CID 9886826
CID 71451424
CID 71451424
CID 71453234
CID 71453234
CID 9932532
CID 9932532
CID 44410515
CID 44410515
CID 136058187
CID 136058187
CID 136058188
CID 136058188
CID 154681697
CID 154681697
CID 346904
CID 346904
CID 71451423
CID 71451423
CID 71458598
CID 71458598
CID 136058177
CID 136058177

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide?
The IUPAC name of N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide (CID 135962022) is N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide.
What is the SMILES notation for N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide?
The canonical SMILES for N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide is [H]/N=C(\N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ncc[nH]3)cc2)c1.
What is the InChIKey of N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide?
The InChIKey is YDNUAHWJIIYVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-18(22)16-7-8-17(26)15(12-16)2-1-9-25-20(27)14-5-3-13(4-6-14)19-23-10-11-24-19/h3-8,10-12,26H,1-2,9H2,(H3,21,22)(H,23,24)(H,25,27).
What are the key properties of N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide?
N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide has a molecular weight of 363.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-carbamimidoyl-2-hydroxyphenyl)propyl]-4-(1H-imidazol-2-yl)benzamide is sourced from PubChem (CID 135962022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).