tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene

C29H35ClIN4O2- — CID 171794009

IUPACtert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene
SMILESC[I-]n1c2ccc(Cl)cc2c2cc(/N=C/N)cc(CCNC(=O)OC(C)(C)C)c21.Cc1ccc(C)cc1
InChIInChI=1S/C21H25ClIN4O2.C8H10/c1-21(2,3)29-20(28)25-8-7-13-9-15(26-12-24)11-17-16-10-14(22)5-6-18(16)27(23-4)19(13)17;1-7-3-5-8(2)6-4-7/h5-6,9-12H,7-8H2,1-4H3,(H2,24,26)(H,25,28);3-6H,1-2H3/q-1;
InChIKeyPSCGFFXKSYURIS-UHFFFAOYSA-N
MW633.98 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene

tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene (PubChem CID 171794009) has the molecular formula C29H35ClIN4O2- and a molecular weight of 633.98 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene
PubChem CID171794009
Molecular FormulaC29H35ClIN4O2-
Molecular Weight633.98 g/mol
Exact Mass633.15
IUPAC Nametert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene
SMILESC[I-]n1c2ccc(Cl)cc2c2cc(/N=C/N)cc(CCNC(=O)OC(C)(C)C)c21.Cc1ccc(C)cc1
InChIInChI=1S/C21H25ClIN4O2.C8H10/c1-21(2,3)29-20(28)25-8-7-13-9-15(26-12-24)11-17-16-10-14(22)5-6-18(16)27(23-4)19(13)17;1-7-3-5-8(2)6-4-7/h5-6,9-12H,7-8H2,1-4H3,(H2,24,26)(H,25,28);3-6H,1-2H3/q-1;
InChIKeyPSCGFFXKSYURIS-UHFFFAOYSA-N
XLogP3.92
TPSA81.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.98
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene?
The IUPAC name of tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene (CID 171794009) is tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene.
What is the SMILES notation for tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene?
The canonical SMILES for tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene is C[I-]n1c2ccc(Cl)cc2c2cc(/N=C/N)cc(CCNC(=O)OC(C)(C)C)c21.Cc1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene?
The InChIKey is PSCGFFXKSYURIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClIN4O2.C8H10/c1-21(2,3)29-20(28)25-8-7-13-9-15(26-12-24)11-17-16-10-14(22)5-6-18(16)27(23-4)19(13)17;1-7-3-5-8(2)6-4-7/h5-6,9-12H,7-8H2,1-4H3,(H2,24,26)(H,25,28);3-6H,1-2H3/q-1;.
What are the key properties of tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene?
tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene has a molecular weight of 633.98 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(aminomethylideneamino)-6-chloro-9-methyliodanuidylcarbazol-1-yl]ethyl]carbamate;1,4-xylene is sourced from PubChem (CID 171794009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).