N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide

C19H17BrClN5O4 — CID 20745537

IUPACN-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC2CC(=O)Oc3c(Cl)cc(Br)cc32)c1
InChIInChI=1S/C19H17BrClN5O4/c20-10-5-12-14(7-16(28)30-17(12)13(21)6-10)26-15(27)8-24-18(29)9-2-1-3-11(4-9)25-19(22)23/h1-6,14H,7-8H2,(H,24,29)(H,26,27)(H4,22,23,25)
InChIKeyVWRJECVBHYBIJM-UHFFFAOYSA-N
MW494.73 g/mol
LogP1.90
Rot. Bonds5

About N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide

N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide (PubChem CID 20745537) has the molecular formula C19H17BrClN5O4 and a molecular weight of 494.73 g/mol. Its IUPAC name is N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide.

Molecular Properties

Compound NameN-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide
PubChem CID20745537
Molecular FormulaC19H17BrClN5O4
Molecular Weight494.73 g/mol
Exact Mass493.02
IUPAC NameN-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC2CC(=O)Oc3c(Cl)cc(Br)cc32)c1
InChIInChI=1S/C19H17BrClN5O4/c20-10-5-12-14(7-16(28)30-17(12)13(21)6-10)26-15(27)8-24-18(29)9-2-1-3-11(4-9)25-19(22)23/h1-6,14H,7-8H2,(H,24,29)(H,26,27)(H4,22,23,25)
InChIKeyVWRJECVBHYBIJM-UHFFFAOYSA-N
XLogP1.90
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.73
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
4-bromo-2,6-dichloro-N-[(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-hydroxy-1-methoxypropan-2-yl]benzamide
CID 156753625
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
3-[9-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-9H-fluoren-2-yl]propanoic acid
CID 90778594
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 10157008
ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745487
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2,3-dihydro-1H-pyrazol-3-yl)propanoic acid
CID 20745188

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide?
The IUPAC name of N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide (CID 20745537) is N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide.
What is the SMILES notation for N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide?
The canonical SMILES for N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide is NC(N)=Nc1cccc(C(=O)NCC(=O)NC2CC(=O)Oc3c(Cl)cc(Br)cc32)c1.
What is the InChIKey of N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide?
The InChIKey is VWRJECVBHYBIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN5O4/c20-10-5-12-14(7-16(28)30-17(12)13(21)6-10)26-15(27)8-24-18(29)9-2-1-3-11(4-9)25-19(22)23/h1-6,14H,7-8H2,(H,24,29)(H,26,27)(H4,22,23,25).
What are the key properties of N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide?
N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide has a molecular weight of 494.73 g/mol, XLogP of 1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-bromo-8-chloro-2-oxo-3,4-dihydrochromen-4-yl)amino]-2-oxoethyl]-3-(diaminomethylideneamino)benzamide is sourced from PubChem (CID 20745537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).