2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride

C23H28ClN3O4 — CID 142628889

IUPAC2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
SMILESCCCCNN=Cc1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1.Cl
InChIInChI=1S/C23H27N3O4.ClH/c1-2-3-12-24-25-15-16-4-6-17(7-5-16)23(29)26-19-9-11-21-18(13-19)8-10-20(30-21)14-22(27)28;/h4-7,9,11,13,15,20,24H,2-3,8,10,12,14H2,1H3,(H,26,29)(H,27,28);1H
InChIKeyNAKAWZQIXLHWKI-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.25
Rot. Bonds9

About 2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride

2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride (PubChem CID 142628889) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
PubChem CID142628889
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
SMILESCCCCNN=Cc1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1.Cl
InChIInChI=1S/C23H27N3O4.ClH/c1-2-3-12-24-25-15-16-4-6-17(7-5-16)23(29)26-19-9-11-21-18(13-19)8-10-20(30-21)14-22(27)28;/h4-7,9,11,13,15,20,24H,2-3,8,10,12,14H2,1H3,(H,26,29)(H,27,28);1H
InChIKeyNAKAWZQIXLHWKI-UHFFFAOYSA-N
XLogP4.25
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 54231961
ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
N-(3,4-dihydro-2H-chromen-6-yl)-4-[(propylhydrazinylidene)methyl]benzamide
CID 173315823
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427889
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771
[6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate
CID 67652656
2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 18427832
ethane;ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate;propane
CID 142101154
2-[(2R)-6-methyl-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 147031963

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride (CID 142628889) is 2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride is CCCCNN=Cc1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1.Cl.
What is the InChIKey of 2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride?
The InChIKey is NAKAWZQIXLHWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4.ClH/c1-2-3-12-24-25-15-16-4-6-17(7-5-16)23(29)26-19-9-11-21-18(13-19)8-10-20(30-21)14-22(27)28;/h4-7,9,11,13,15,20,24H,2-3,8,10,12,14H2,1H3,(H,26,29)(H,27,28);1H.
What are the key properties of 2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride?
2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride has a molecular weight of 445.95 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 142628889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).