4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride

C19H21ClFN3O2 — CID 161285547

IUPAC4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC)O3)c(F)c1
InChIInChI=1S/C19H20FN3O2.ClH/c1-2-14-6-3-11-9-13(5-8-17(11)25-14)23-19(24)15-7-4-12(18(21)22)10-16(15)20;/h4-5,7-10,14H,2-3,6H2,1H3,(H3,21,22)(H,23,24);1H
InChIKeyUOPJOKKVQOZOGP-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.89
Rot. Bonds4

About 4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride

4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride (PubChem CID 161285547) has the molecular formula C19H21ClFN3O2 and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride.

Molecular Properties

Compound Name4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride
PubChem CID161285547
Molecular FormulaC19H21ClFN3O2
Molecular Weight377.85 g/mol
Exact Mass377.13
IUPAC Name4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC)O3)c(F)c1
InChIInChI=1S/C19H20FN3O2.ClH/c1-2-14-6-3-11-9-13(5-8-17(11)25-14)23-19(24)15-7-4-12(18(21)22)10-16(15)20;/h4-5,7-10,14H,2-3,6H2,1H3,(H3,21,22)(H,23,24);1H
InChIKeyUOPJOKKVQOZOGP-UHFFFAOYSA-N
XLogP3.89
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.89
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
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
CID 162300363
2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 23377828
ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427889
4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide
CID 59079902
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
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
ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid
CID 20531243
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride?
The IUPAC name of 4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride (CID 161285547) is 4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride.
What is the SMILES notation for 4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride?
The canonical SMILES for 4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC)O3)c(F)c1.
What is the InChIKey of 4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride?
The InChIKey is UOPJOKKVQOZOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2.ClH/c1-2-14-6-3-11-9-13(5-8-17(11)25-14)23-19(24)15-7-4-12(18(21)22)10-16(15)20;/h4-5,7-10,14H,2-3,6H2,1H3,(H3,21,22)(H,23,24);1H.
What are the key properties of 4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride?
4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride has a molecular weight of 377.85 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 161285547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).