1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate

C26H39BrN4O3 — CID 144957557

IUPAC1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate
SMILESCCCC(C/C(N)=N/N(N)Cc1ccc(OC)cc1)C(=O)OC(C)(C)C.Cc1cccc(Br)c1
InChIInChI=1S/C19H32N4O3.C7H7Br/c1-6-7-15(18(24)26-19(2,3)4)12-17(20)22-23(21)13-14-8-10-16(25-5)11-9-14;1-6-3-2-4-7(8)5-6/h8-11,15H,6-7,12-13,21H2,1-5H3,(H2,20,22);2-5H,1H3
InChIKeyBCMACUNXPAUADX-UHFFFAOYSA-N
MW535.53 g/mol
LogP5.55
Rot. Bonds9

About 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate

1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate (PubChem CID 144957557) has the molecular formula C26H39BrN4O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate.

Molecular Properties

Compound Name1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate
PubChem CID144957557
Molecular FormulaC26H39BrN4O3
Molecular Weight535.53 g/mol
Exact Mass534.22
IUPAC Name1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate
SMILESCCCC(C/C(N)=N/N(N)Cc1ccc(OC)cc1)C(=O)OC(C)(C)C.Cc1cccc(Br)c1
InChIInChI=1S/C19H32N4O3.C7H7Br/c1-6-7-15(18(24)26-19(2,3)4)12-17(20)22-23(21)13-14-8-10-16(25-5)11-9-14;1-6-3-2-4-7(8)5-6/h8-11,15H,6-7,12-13,21H2,1-5H3,(H2,20,22);2-5H,1H3
InChIKeyBCMACUNXPAUADX-UHFFFAOYSA-N
XLogP5.55
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate 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

ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate
CID 139449145
tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate
CID 101047735
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46988817
tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate
CID 118499004
N'-[amino-[(4-methoxyphenyl)methyl]amino]-2-bromo-6-sulfamoylbenzenecarboximidamide;prop-1-ene
CID 144893841
1-bromo-3-methylbenzene;ethyl acetate;methyl acetate
CID 143576844
3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide
CID 143659840
N-formyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]pentanamide
CID 166118272
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108906861
1-bromo-3-methylbenzene;ethane;formaldehyde;propanamide
CID 144706415
1-(4-methoxyphenyl)-3-propylhexan-2-one
CID 82986928
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate?
The IUPAC name of 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate (CID 144957557) is 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate.
What is the SMILES notation for 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate?
The canonical SMILES for 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate is CCCC(C/C(N)=N/N(N)Cc1ccc(OC)cc1)C(=O)OC(C)(C)C.Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate?
The InChIKey is BCMACUNXPAUADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3.C7H7Br/c1-6-7-15(18(24)26-19(2,3)4)12-17(20)22-23(21)13-14-8-10-16(25-5)11-9-14;1-6-3-2-4-7(8)5-6/h8-11,15H,6-7,12-13,21H2,1-5H3,(H2,20,22);2-5H,1H3.
What are the key properties of 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate?
1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate has a molecular weight of 535.53 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate is sourced from PubChem (CID 144957557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).