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

C20H21N3O3 — CID 10521872

IUPAC2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C20H21N3O3/c21-19(22)14-3-5-15(6-4-14)20(26)23-17-8-7-13-2-1-12(10-18(24)25)9-16(13)11-17/h3-8,11-12H,1-2,9-10H2,(H3,21,22)(H,23,26)(H,24,25)
InChIKeyBZNWTXRYYZHACY-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.80
Rot. Bonds5

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

2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 10521872) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID10521872
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C20H21N3O3/c21-19(22)14-3-5-15(6-4-14)20(26)23-17-8-7-13-2-1-12(10-18(24)25)9-16(13)11-17/h3-8,11-12H,1-2,9-10H2,(H3,21,22)(H,23,26)(H,24,25)
InChIKeyBZNWTXRYYZHACY-UHFFFAOYSA-N
XLogP2.80
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

Tamibarotene
CID 108143
6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine
CID 447732
{7-[4-(Imino-morpholin-4-yl-methyl)-benzoylamino]-1,2,3,4-tetrahydro-naphthalen-2-yl}-acetic acid
CID 10669871
{7-[4-(N-Prop-2-ynylcarbamimidoyl)-benzoylamino]-1,2,3,4-tetrahydro-naphthalen-2-yl}-acetic acid
CID 10739084
3-{2-[(3,4-Dimethylanilino)carbonyl]-3,5-dimethylphenyl}-2,2-dimethylpropanoic acid
CID 2803736
{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
3-[3-(4-Carbamimidoyl-benzoylamino)-phenyl]-propionic acid
CID 44265249
[6-(4-Carbamimidoyl-benzoylamino)-1-oxo-1,2,3,4-tetrahydro-naphthalen-2-yl]-acetic acid
CID 9842047
2-[4-(3-Guanidino-benzoylamino)-phenyl]-cyclopropanecarboxylic acid
CID 9846660
2-[7-[(4-Carbamimidoylphenyl)carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 9950335
{7-[(4-Carbamimidoyl-phenyl)-methyl-carbamoyl]-3-oxo-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl}-acetic acid
CID 10074635

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 10521872) is 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1.
What is the InChIKey of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is BZNWTXRYYZHACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c21-19(22)14-3-5-15(6-4-14)20(26)23-17-8-7-13-2-1-12(10-18(24)25)9-16(13)11-17/h3-8,11-12H,1-2,9-10H2,(H3,21,22)(H,23,26)(H,24,25).
What are the key properties of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 351.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 10521872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).