tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate

C23H30N4O3 — CID 70209258

IUPACtert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate
SMILESCC(CC(=O)OC(C)(C)C)c1cccc(CNC(=O)c2cccc(N=C(N)N)c2)c1
InChIInChI=1S/C23H30N4O3/c1-15(11-20(28)30-23(2,3)4)17-8-5-7-16(12-17)14-26-21(29)18-9-6-10-19(13-18)27-22(24)25/h5-10,12-13,15H,11,14H2,1-4H3,(H,26,29)(H4,24,25,27)
InChIKeyPZEWQLTUHZXTBO-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.36
Rot. Bonds7

About tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate

tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate (PubChem CID 70209258) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate
PubChem CID70209258
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate
SMILESCC(CC(=O)OC(C)(C)C)c1cccc(CNC(=O)c2cccc(N=C(N)N)c2)c1
InChIInChI=1S/C23H30N4O3/c1-15(11-20(28)30-23(2,3)4)17-8-5-7-16(12-17)14-26-21(29)18-9-6-10-19(13-18)27-22(24)25/h5-10,12-13,15H,11,14H2,1-4H3,(H,26,29)(H4,24,25,27)
InChIKeyPZEWQLTUHZXTBO-UHFFFAOYSA-N
XLogP3.36
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)propanoic acid
CID 19076802
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid
CID 70211014
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 87582713
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21191472
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931
ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54039912
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate?
The IUPAC name of tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate (CID 70209258) is tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate.
What is the SMILES notation for tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate?
The canonical SMILES for tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate is CC(CC(=O)OC(C)(C)C)c1cccc(CNC(=O)c2cccc(N=C(N)N)c2)c1.
What is the InChIKey of tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate?
The InChIKey is PZEWQLTUHZXTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-15(11-20(28)30-23(2,3)4)17-8-5-7-16(12-17)14-26-21(29)18-9-6-10-19(13-18)27-22(24)25/h5-10,12-13,15H,11,14H2,1-4H3,(H,26,29)(H4,24,25,27).
What are the key properties of tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate?
tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate has a molecular weight of 410.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate is sourced from PubChem (CID 70209258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).