4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide

C20H20ClN3O2 — CID 59079902

IUPAC4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC)C3=O)c(Cl)c1
InChIInChI=1S/C20H20ClN3O2/c1-2-11-3-4-12-9-14(6-8-15(12)18(11)25)24-20(26)16-7-5-13(19(22)23)10-17(16)21/h5-11H,2-4H2,1H3,(H3,22,23)(H,24,26)
InChIKeyXTCIMWIWQZCDIS-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.03
Rot. Bonds4

About 4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide

4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide (PubChem CID 59079902) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide.

Molecular Properties

Compound Name4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide
PubChem CID59079902
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC)C3=O)c(Cl)c1
InChIInChI=1S/C20H20ClN3O2/c1-2-11-3-4-12-9-14(6-8-15(12)18(11)25)24-20(26)16-7-5-13(19(22)23)10-17(16)21/h5-11H,2-4H2,1H3,(H3,22,23)(H,24,26)
InChIKeyXTCIMWIWQZCDIS-UHFFFAOYSA-N
XLogP4.03
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.03
H-Bond Donors ≤ 53
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

2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 18427832
4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride
CID 161285547
2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 23377828
ethyl 2-[6-[[2-fluoro-4-[(E)-N'-propoxycarbonylcarbamimidoyl]benzoyl]amino]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetate
CID 59909728
methyl 2-(6-acetamido-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetate
CID 21063015
N-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-chlorobenzamide
CID 118694639
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
2-[6-[[4-(N'-benzylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[(E)-3-piperidin-4-ylprop-2-enoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;2-[6-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 157198380
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride
CID 70053284
3-chloro-4-(4-ethylpiperidin-1-yl)benzenecarboximidamide
CID 63088065
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide?
The IUPAC name of 4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide (CID 59079902) is 4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide.
What is the SMILES notation for 4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide?
The canonical SMILES for 4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC)C3=O)c(Cl)c1.
What is the InChIKey of 4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide?
The InChIKey is XTCIMWIWQZCDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-2-11-3-4-12-9-14(6-8-15(12)18(11)25)24-20(26)16-7-5-13(19(22)23)10-17(16)21/h5-11H,2-4H2,1H3,(H3,22,23)(H,24,26).
What are the key properties of 4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide?
4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide has a molecular weight of 369.85 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide is sourced from PubChem (CID 59079902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).