ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride

C22H26ClN3O3 — CID 70053284

IUPACethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C(CC(=O)OCC)CCC3)cc1
InChIInChI=1S/C22H25N3O3.ClH/c1-2-28-20(26)12-17-5-3-4-14-10-11-18(13-19(14)17)25-22(27)16-8-6-15(7-9-16)21(23)24;/h6-11,13,17H,2-5,12H2,1H3,(H3,23,24)(H,25,27);1H
InChIKeyDDPQTXWEVFWTJX-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.02
Rot. Bonds6

About ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride

ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride (PubChem CID 70053284) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride
PubChem CID70053284
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Nameethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C(CC(=O)OCC)CCC3)cc1
InChIInChI=1S/C22H25N3O3.ClH/c1-2-28-20(26)12-17-5-3-4-14-10-11-18(13-19(14)17)25-22(27)16-8-6-15(7-9-16)21(23)24;/h6-11,13,17H,2-5,12H2,1H3,(H3,23,24)(H,25,27);1H
InChIKeyDDPQTXWEVFWTJX-UHFFFAOYSA-N
XLogP4.02
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.02
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

ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 22370395
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427889
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 10808900
N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide
CID 144807097
ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
CID 139761458
4-(aminomethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzamide;ethyl acetate
CID 162027640

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride (CID 70053284) is ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C(CC(=O)OCC)CCC3)cc1.
What is the InChIKey of ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride?
The InChIKey is DDPQTXWEVFWTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.ClH/c1-2-28-20(26)12-17-5-3-4-14-10-11-18(13-19(14)17)25-22(27)16-8-6-15(7-9-16)21(23)24;/h6-11,13,17H,2-5,12H2,1H3,(H3,23,24)(H,25,27);1H.
What are the key properties of ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride?
ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride is sourced from PubChem (CID 70053284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).