[4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide

C26H28N4O4 — CID 70088377

IUPAC[4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCC2.NCC(=O)Oc1ccc(N)cc1C(=O)c1cccc(CN)c1
InChIInChI=1S/C16H17N3O3.C10H11NO/c17-8-10-2-1-3-11(6-10)16(21)13-7-12(19)4-5-14(13)22-15(20)9-18;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h1-7H,8-9,17-19H2;4-6H,1-3H2,(H2,11,12)
InChIKeyYMRBFEJLZFNSDY-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.10
Rot. Bonds6

About [4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide

[4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 70088377) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name[4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide
PubChem CID70088377
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCC2.NCC(=O)Oc1ccc(N)cc1C(=O)c1cccc(CN)c1
InChIInChI=1S/C16H17N3O3.C10H11NO/c17-8-10-2-1-3-11(6-10)16(21)13-7-12(19)4-5-14(13)22-15(20)9-18;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h1-7H,8-9,17-19H2;4-6H,1-3H2,(H2,11,12)
InChIKeyYMRBFEJLZFNSDY-UHFFFAOYSA-N
XLogP2.10
TPSA164.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of [4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide (CID 70088377) is [4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for [4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for [4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide is NC(=O)c1ccc2c(c1)CCC2.NCC(=O)Oc1ccc(N)cc1C(=O)c1cccc(CN)c1.
What is the InChIKey of [4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is YMRBFEJLZFNSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3.C10H11NO/c17-8-10-2-1-3-11(6-10)16(21)13-7-12(19)4-5-14(13)22-15(20)9-18;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h1-7H,8-9,17-19H2;4-6H,1-3H2,(H2,11,12).
What are the key properties of [4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide?
[4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 2.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[3-(aminomethyl)benzoyl]phenyl] 2-aminoacetate;2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 70088377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).