2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid

C19H18ClN3O4 — CID 18427832

IUPAC2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)c(Cl)c1
InChIInChI=1S/C19H18ClN3O4/c20-15-8-11(18(21)22)2-5-14(15)19(26)23-12-3-6-16-10(7-12)1-4-13(27-16)9-17(24)25/h2-3,5-8,13H,1,4,9H2,(H3,21,22)(H,23,26)(H,24,25)
InChIKeyXRSXTSJZJABURL-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.04
Rot. Bonds5

About 2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)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 (PubChem CID 18427832) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
PubChem CID18427832
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)c(Cl)c1
InChIInChI=1S/C19H18ClN3O4/c20-15-8-11(18(21)22)2-5-14(15)19(26)23-12-3-6-16-10(7-12)1-4-13(27-16)9-17(24)25/h2-3,5-8,13H,1,4,9H2,(H3,21,22)(H,23,26)(H,24,25)
InChIKeyXRSXTSJZJABURL-UHFFFAOYSA-N
XLogP3.04
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.04
H-Bond Donors ≤ 54
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

2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride
CID 161285547
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
4-carbamimidoyl-2-chloro-N-(6-ethyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)benzamide
CID 59079902
4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
CID 162300363
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-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 142628889
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The IUPAC name of 2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid (CID 18427832) is 2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)c(Cl)c1.
What is the InChIKey of 2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The InChIKey is XRSXTSJZJABURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c20-15-8-11(18(21)22)2-5-14(15)19(26)23-12-3-6-16-10(7-12)1-4-13(27-16)9-17(24)25/h2-3,5-8,13H,1,4,9H2,(H3,21,22)(H,23,26)(H,24,25).
What are the key properties of 2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)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 has a molecular weight of 387.82 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid is sourced from PubChem (CID 18427832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).