methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate

C21H21N3O3 — CID 22370395

IUPACmethyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)C=C(CC(=O)OC)CC3)cc1
InChIInChI=1S/C21H21N3O3/c1-27-19(25)11-13-2-3-14-4-5-16(12-17(14)10-13)21(26)24-18-8-6-15(7-9-18)20(22)23/h4-10,12H,2-3,11H2,1H3,(H3,22,23)(H,24,26)
InChIKeyPPPYWGSJAPAYQJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.12
Rot. Bonds5

About methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate

methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate (PubChem CID 22370395) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate
PubChem CID22370395
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)C=C(CC(=O)OC)CC3)cc1
InChIInChI=1S/C21H21N3O3/c1-27-19(25)11-13-2-3-14-4-5-16(12-17(14)10-13)21(26)24-18-8-6-15(7-9-18)20(22)23/h4-10,12H,2-3,11H2,1H3,(H3,22,23)(H,24,26)
InChIKeyPPPYWGSJAPAYQJ-UHFFFAOYSA-N
XLogP3.12
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.12
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

4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride
CID 70053284
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
7-carbamimidoyl-N-(3,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 10291466
6-carbamimidoyl-N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 174421844
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10550158
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
CID 18685498
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate (CID 22370395) is methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate is [H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)C=C(CC(=O)OC)CC3)cc1.
What is the InChIKey of methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate?
The InChIKey is PPPYWGSJAPAYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-19(25)11-13-2-3-14-4-5-16(12-17(14)10-13)21(26)24-18-8-6-15(7-9-18)20(22)23/h4-10,12H,2-3,11H2,1H3,(H3,22,23)(H,24,26).
What are the key properties of methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate?
methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate has a molecular weight of 363.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate is sourced from PubChem (CID 22370395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).