3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid

C19H23N5O3 — CID 70072609

IUPAC3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccccc1C(CC(=O)O)NC(=O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C19H23N5O3/c1-24(2)16-9-4-3-8-14(16)15(11-17(25)26)23-18(27)12-6-5-7-13(10-12)22-19(20)21/h3-10,15H,11H2,1-2H3,(H,23,27)(H,25,26)(H4,20,21,22)
InChIKeyPEYKBJFZMPXDNK-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.60
Rot. Bonds7

About 3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid

3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid (PubChem CID 70072609) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid
PubChem CID70072609
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccccc1C(CC(=O)O)NC(=O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C19H23N5O3/c1-24(2)16-9-4-3-8-14(16)15(11-17(25)26)23-18(27)12-6-5-7-13(10-12)22-19(20)21/h3-10,15H,11H2,1-2H3,(H,23,27)(H,25,26)(H4,20,21,22)
InChIKeyPEYKBJFZMPXDNK-UHFFFAOYSA-N
XLogP1.60
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.60
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

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745254
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[[3-(diaminomethylideneamino)benzoyl]amino]carbamoylamino]-3-(4-methoxycarbonylphenyl)propanoic acid;hydrochloride
CID 71484596
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid?
The IUPAC name of 3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid (CID 70072609) is 3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid is CN(C)c1ccccc1C(CC(=O)O)NC(=O)c1cccc(N=C(N)N)c1.
What is the InChIKey of 3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid?
The InChIKey is PEYKBJFZMPXDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-24(2)16-9-4-3-8-14(16)15(11-17(25)26)23-18(27)12-6-5-7-13(10-12)22-19(20)21/h3-10,15H,11H2,1-2H3,(H,23,27)(H,25,26)(H4,20,21,22).
What are the key properties of 3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid?
3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid has a molecular weight of 369.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(diaminomethylideneamino)benzoyl]amino]-3-[2-(dimethylamino)phenyl]propanoic acid is sourced from PubChem (CID 70072609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).