methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate

C21H30N4O6 — CID 162110365

IUPACmethyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(C)c(NC(=O)OC)c1.COC(C)=O.Cc1ccc(N)cc1N
InChIInChI=1S/C11H14N2O4.C7H10N2.C3H6O2/c1-7-4-5-8(12-10(14)16-2)6-9(7)13-11(15)17-3;1-5-2-3-6(8)4-7(5)9;1-3(4)5-2/h4-6H,1-3H3,(H,12,14)(H,13,15);2-4H,8-9H2,1H3;1-2H3
InChIKeyZGBNMAJLDOPVOU-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.69
Rot. Bonds2

About methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate

methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate (PubChem CID 162110365) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate.

Molecular Properties

Compound Namemethyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate
PubChem CID162110365
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Namemethyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(C)c(NC(=O)OC)c1.COC(C)=O.Cc1ccc(N)cc1N
InChIInChI=1S/C11H14N2O4.C7H10N2.C3H6O2/c1-7-4-5-8(12-10(14)16-2)6-9(7)13-11(15)17-3;1-5-2-3-6(8)4-7(5)9;1-3(4)5-2/h4-6H,1-3H3,(H,12,14)(H,13,15);2-4H,8-9H2,1H3;1-2H3
InChIKeyZGBNMAJLDOPVOU-UHFFFAOYSA-N
XLogP3.69
TPSA155.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzene-1,3-diamine;methyl 2-[5-(methoxycarbonylamino)-2-methylphenyl]acetate
CID 163530490
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
methyl N-[3,5-bis(methoxycarbonylamino)-2-methylphenyl]carbamate
CID 149435265
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
4-methylbenzene-1,3-diamine
CID 159171817
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl N-(4-amino-3-bromophenyl)carbamate
CID 82861669
methyl N-[5-[[4-[4-[[3-(iodooxycarbonylamino)-4-methylphenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]-2-methylphenyl]carbamate
CID 90274394
N-(5-acetamido-2-methylphenyl)-2-amino-4-methoxybenzamide
CID 110451636
propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate
CID 21482981

Frequently Asked Questions

What is the IUPAC name of methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate?
The IUPAC name of methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate (CID 162110365) is methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate.
What is the SMILES notation for methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate?
The canonical SMILES for methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate is COC(=O)Nc1ccc(C)c(NC(=O)OC)c1.COC(C)=O.Cc1ccc(N)cc1N.
What is the InChIKey of methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate?
The InChIKey is ZGBNMAJLDOPVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4.C7H10N2.C3H6O2/c1-7-4-5-8(12-10(14)16-2)6-9(7)13-11(15)17-3;1-5-2-3-6(8)4-7(5)9;1-3(4)5-2/h4-6H,1-3H3,(H,12,14)(H,13,15);2-4H,8-9H2,1H3;1-2H3.
What are the key properties of methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate?
methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate has a molecular weight of 434.49 g/mol, XLogP of 3.69, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate is sourced from PubChem (CID 162110365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).