N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide

C26H27ClFN5O2 — CID 58653912

IUPACN-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(NC(=O)C(C)C)c2)c(NCc2ccccc2F)c1
InChIInChI=1S/C26H27ClFN5O2/c1-15(2)25(34)33-21-10-19(9-20(27)12-21)26(35)32-14-18-8-7-16(24(29)30)11-23(18)31-13-17-5-3-4-6-22(17)28/h3-12,15,31H,13-14H2,1-2H3,(H3,29,30)(H,32,35)(H,33,34)
InChIKeyYQBCDMDDZSHIJH-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.90
Rot. Bonds9

About N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide

N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide (PubChem CID 58653912) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
PubChem CID58653912
Molecular FormulaC26H27ClFN5O2
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC NameN-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(NC(=O)C(C)C)c2)c(NCc2ccccc2F)c1
InChIInChI=1S/C26H27ClFN5O2/c1-15(2)25(34)33-21-10-19(9-20(27)12-21)26(35)32-14-18-8-7-16(24(29)30)11-23(18)31-13-17-5-3-4-6-22(17)28/h3-12,15,31H,13-14H2,1-2H3,(H3,29,30)(H,32,35)(H,33,34)
InChIKeyYQBCDMDDZSHIJH-UHFFFAOYSA-N
XLogP4.90
TPSA120.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
CID 58654086
acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide
CID 11410651
N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887
2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
CID 11221492
acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide
CID 11634949
N-(3,5-dichlorophenyl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962505
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
3-(carbamoylamino)-N-[(2-fluorophenyl)methyl]benzamide
CID 8870626
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide
CID 11227454
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
CID 58654008
2-[2-(3-aminophenyl)-3-chloro-6-hydroxy-5-(2-methylpropylamino)phenyl]-N-[(4-carbamimidoyl-2-fluorophenyl)methyl]acetamide
CID 10163842

Frequently Asked Questions

What is the IUPAC name of N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide (CID 58653912) is N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(NC(=O)C(C)C)c2)c(NCc2ccccc2F)c1.
What is the InChIKey of N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide?
The InChIKey is YQBCDMDDZSHIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-15(2)25(34)33-21-10-19(9-20(27)12-21)26(35)32-14-18-8-7-16(24(29)30)11-23(18)31-13-17-5-3-4-6-22(17)28/h3-12,15,31H,13-14H2,1-2H3,(H3,29,30)(H,32,35)(H,33,34).
What are the key properties of N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide?
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide has a molecular weight of 495.99 g/mol, XLogP of 4.90, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 58653912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).