methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate

C24H32ClN3O2 — CID 146413001

IUPACmethyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(C)c(CCl)c1)c1ccc(N(N)C2CC2)c(N)c1C
InChIInChI=1S/C24H32ClN3O2/c1-14-6-7-16(12-17(14)13-25)21(24(3,4)23(29)30-5)19-10-11-20(22(26)15(19)2)28(27)18-8-9-18/h6-7,10-12,18,21H,8-9,13,26-27H2,1-5H3
InChIKeyIREDYWAWWHPBBF-UHFFFAOYSA-N
MW429.99 g/mol
LogP4.80
Rot. Bonds7

About methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate

methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 146413001) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID146413001
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Namemethyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(C)c(CCl)c1)c1ccc(N(N)C2CC2)c(N)c1C
InChIInChI=1S/C24H32ClN3O2/c1-14-6-7-16(12-17(14)13-25)21(24(3,4)23(29)30-5)19-10-11-20(22(26)15(19)2)28(27)18-8-9-18/h6-7,10-12,18,21H,8-9,13,26-27H2,1-5H3
InChIKeyIREDYWAWWHPBBF-UHFFFAOYSA-N
XLogP4.80
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 146413001) is methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(C)c(CCl)c1)c1ccc(N(N)C2CC2)c(N)c1C.
What is the InChIKey of methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is IREDYWAWWHPBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-14-6-7-16(12-17(14)13-25)21(24(3,4)23(29)30-5)19-10-11-20(22(26)15(19)2)28(27)18-8-9-18/h6-7,10-12,18,21H,8-9,13,26-27H2,1-5H3.
What are the key properties of methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 429.99 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146413001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).