N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide

C28H27N5O2 — CID 145206952

IUPACN-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide
SMILESCO/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)Cc2cc(-n4cccn4)ccc2C3)c(C)c1
InChIInChI=1S/C28H27N5O2/c1-18-12-21(27(29)32-35-2)5-7-23(18)17-30-28(34)22-6-4-19-13-20-8-9-26(33-11-3-10-31-33)16-25(20)15-24(19)14-22/h3-12,14,16H,13,15,17H2,1-2H3,(H2,29,32)(H,30,34)
InChIKeyOENXBIASQDJKIY-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.87
Rot. Bonds6

About N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide

N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide (PubChem CID 145206952) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide
PubChem CID145206952
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC NameN-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide
SMILESCO/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)Cc2cc(-n4cccn4)ccc2C3)c(C)c1
InChIInChI=1S/C28H27N5O2/c1-18-12-21(27(29)32-35-2)5-7-23(18)17-30-28(34)22-6-4-19-13-20-8-9-26(33-11-3-10-31-33)16-25(20)15-24(19)14-22/h3-12,14,16H,13,15,17H2,1-2H3,(H2,29,32)(H,30,34)
InChIKeyOENXBIASQDJKIY-UHFFFAOYSA-N
XLogP3.87
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-N-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]propanamide
CID 136572601
7-(3-chloro-N-methylanilino)-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]-9,10-dihydroanthracene-2-carboxamide;methanol
CID 145206973
N-[2-(2-methyl-4-pyrazol-1-ylanilino)-2-oxoethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 119046435
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CID 70716972
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-4-pyrazol-1-ylbenzamide
CID 9069207
2,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]quinoxaline-6-carboxamide
CID 55703032
2-methyl-5-pyrazol-1-ylbenzamide
CID 68604626
N-benzyl-3-pyrazol-1-ylbenzamide
CID 110698131
3-amino-4-methyl-N-(4-pyrazol-1-ylphenyl)benzamide
CID 35275378
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide
CID 19701841
3-pyrazol-1-yl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide
CID 121195995
3-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-N-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]propanamide
CID 155956554

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide?
The IUPAC name of N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide (CID 145206952) is N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide.
What is the SMILES notation for N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide?
The canonical SMILES for N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide is CO/N=C(\N)c1ccc(CNC(=O)c2ccc3c(c2)Cc2cc(-n4cccn4)ccc2C3)c(C)c1.
What is the InChIKey of N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide?
The InChIKey is OENXBIASQDJKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-18-12-21(27(29)32-35-2)5-7-23(18)17-30-28(34)22-6-4-19-13-20-8-9-26(33-11-3-10-31-33)16-25(20)15-24(19)14-22/h3-12,14,16H,13,15,17H2,1-2H3,(H2,29,32)(H,30,34).
What are the key properties of N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide?
N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-N'-methoxycarbamimidoyl]-2-methylphenyl]methyl]-7-pyrazol-1-yl-9,10-dihydroanthracene-2-carboxamide is sourced from PubChem (CID 145206952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).