2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide

C25H32N4O3 — CID 69338531

IUPAC2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCCC3=O)c(C)c2)c1
InChIInChI=1S/C25H32N4O3/c1-3-8-22(32-20-10-7-9-18(16-20)24(26)27)25(31)28-19-12-13-21(17(2)15-19)29-14-6-4-5-11-23(29)30/h7,9-10,12-13,15-16,22H,3-6,8,11,14H2,1-2H3,(H3,26,27)(H,28,31)
InChIKeyIFKJGYKMGYVLPX-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.37
Rot. Bonds8

About 2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide

2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide (PubChem CID 69338531) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide
PubChem CID69338531
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCCC3=O)c(C)c2)c1
InChIInChI=1S/C25H32N4O3/c1-3-8-22(32-20-10-7-9-18(16-20)24(26)27)25(31)28-19-12-13-21(17(2)15-19)29-14-6-4-5-11-23(29)30/h7,9-10,12-13,15-16,22H,3-6,8,11,14H2,1-2H3,(H3,26,27)(H,28,31)
InChIKeyIFKJGYKMGYVLPX-UHFFFAOYSA-N
XLogP4.37
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.37
H-Bond Donors ≤ 53
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

2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 10223170
ethyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
CID 173161311
2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
CID 159298852
2-(3-carbamimidoylphenoxy)-N-(4-morpholin-4-ylphenyl)pentanamide
CID 10200785
[(Z)-[amino-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxyphenyl]methylidene]amino] methyl carbonate
CID 58962780
[1-(3-carbamimidoylphenoxy)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl] acetate
CID 141059156
2-(3-carbamimidoylphenoxy)-N-[2-methyl-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337970
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanamide
CID 91444985
[2-[3-methyl-4-(2-oxopiperidin-1-yl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 7687436
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133160545
N-(3-methoxyphenyl)-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679288
phenyl N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 7686624

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide (CID 69338531) is 2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide is [H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCCC3=O)c(C)c2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide?
The InChIKey is IFKJGYKMGYVLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-3-8-22(32-20-10-7-9-18(16-20)24(26)27)25(31)28-19-12-13-21(17(2)15-19)29-14-6-4-5-11-23(29)30/h7,9-10,12-13,15-16,22H,3-6,8,11,14H2,1-2H3,(H3,26,27)(H,28,31).
What are the key properties of 2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide?
2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide has a molecular weight of 436.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-N-[3-methyl-4-(2-oxoazepan-1-yl)phenyl]pentanamide is sourced from PubChem (CID 69338531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).