2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C24H27N3O4 — CID 10669871

IUPAC2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1)N1CCOCC1
InChIInChI=1S/C24H27N3O4/c25-23(27-9-11-31-12-10-27)18-3-5-19(6-4-18)24(30)26-21-8-7-17-2-1-16(14-22(28)29)13-20(17)15-21/h3-8,15-16,25H,1-2,9-14H2,(H,26,30)(H,28,29)/b25-23-
InChIKeyYSLIZGZENLHKBF-BZZOAKBMSA-N
MW421.50 g/mol
LogP3.18
Rot. Bonds5

About 2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 10669871) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID10669871
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1)N1CCOCC1
InChIInChI=1S/C24H27N3O4/c25-23(27-9-11-31-12-10-27)18-3-5-19(6-4-18)24(30)26-21-8-7-17-2-1-16(14-22(28)29)13-20(17)15-21/h3-8,15-16,25H,1-2,9-14H2,(H,26,30)(H,28,29)/b25-23-
InChIKeyYSLIZGZENLHKBF-BZZOAKBMSA-N
XLogP3.18
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.18
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

[7-(4-Carbamimidoyl-benzoylamino)-1,2,3,4-tetrahydro-naphthalen-2-yl]-acetic acid
CID 10521872
{7-[4-(N-Prop-2-ynylcarbamimidoyl)-benzoylamino]-1,2,3,4-tetrahydro-naphthalen-2-yl}-acetic acid
CID 10739084
{7-[4-(N-Allylcarbamimidoyl)-benzoylamino]-1,2,3,4-tetrahydro-naphthalen-2-yl}-acetic acid
CID 10620480
{7-[4-(N-Propylcarbamimidoyl)-benzoylamino]-1,2,3,4-tetrahydro-naphthalen-2-yl}-acetic acid
CID 10786753
[6-(4-Carbamimidoyl-benzoylamino)-1-oxo-1,2,3,4-tetrahydro-naphthalen-2-yl]-acetic acid
CID 9842047
2-[7-[(4-Carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 9950335
[6-(4-Carbamimidoyl-benzoylamino)-1,2,3,4-tetrahydro-naphthalen-2-yl]-acetic acid
CID 10521873
2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 10570006
2-[7-[(4-Carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 10618836
ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 10645628
[6-(4-Carbamimidoyl-benzoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-acetic acid
CID 10784172
[6-(4-Carbamimidoyl-2-fluoro-benzoylamino)-1-oxo-1,2,3,4-tetrahydro-naphthalen-2-yl]-acetic acid
CID 11740665

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 10669871) is 2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is [H]/N=C(/c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1)N1CCOCC1.
What is the InChIKey of 2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is YSLIZGZENLHKBF-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H27N3O4/c25-23(27-9-11-31-12-10-27)18-3-5-19(6-4-18)24(30)26-21-8-7-17-2-1-16(14-22(28)29)13-20(17)15-21/h3-8,15-16,25H,1-2,9-14H2,(H,26,30)(H,28,29)/b25-23-.
What are the key properties of 2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 421.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 10669871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).