methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate

C22H27N3O3 — CID 20659877

IUPACmethyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(C(=O)N3CCCCCC3)ccc2N)cc1
InChIInChI=1S/C22H27N3O3/c1-28-22(27)17-8-6-16(7-9-17)15-24-20-14-18(10-11-19(20)23)21(26)25-12-4-2-3-5-13-25/h6-11,14,24H,2-5,12-13,15,23H2,1H3
InChIKeyHFNFUGQDHVNOAC-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.68
Rot. Bonds5

About methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate

methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate (PubChem CID 20659877) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate
PubChem CID20659877
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(C(=O)N3CCCCCC3)ccc2N)cc1
InChIInChI=1S/C22H27N3O3/c1-28-22(27)17-8-6-16(7-9-17)15-24-20-14-18(10-11-19(20)23)21(26)25-12-4-2-3-5-13-25/h6-11,14,24H,2-5,12-13,15,23H2,1H3
InChIKeyHFNFUGQDHVNOAC-UHFFFAOYSA-N
XLogP3.68
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
CID 91545449
methyl 4-amino-3-(piperidin-1-ylamino)benzoate
CID 83023232
methyl 2-methyl-6-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyridine-3-carboxylate
CID 133432389
ethyl 4-amino-3-[(4-methylphenyl)methylamino]benzoate
CID 82778563
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
methyl 4-amino-3-[(2-methylthiolan-2-yl)methylamino]benzoate
CID 82795660
2-(4-aminophenyl)-N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 119755653
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560
methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
CID 46344411
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate (CID 20659877) is methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CNc2cc(C(=O)N3CCCCCC3)ccc2N)cc1.
What is the InChIKey of methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate?
The InChIKey is HFNFUGQDHVNOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-28-22(27)17-8-6-16(7-9-17)15-24-20-14-18(10-11-19(20)23)21(26)25-12-4-2-3-5-13-25/h6-11,14,24H,2-5,12-13,15,23H2,1H3.
What are the key properties of methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate?
methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 20659877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).