[3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate

C27H36N2O5 — CID 140550536

IUPAC[3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate
SMILESCOc1ccccc1CNc1cccc(C(=O)CCOC(=O)N(C(=O)C(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C27H36N2O5/c1-26(2,3)24(31)29(27(4,5)6)25(32)34-16-15-22(30)19-12-10-13-21(17-19)28-18-20-11-8-9-14-23(20)33-7/h8-14,17,28H,15-16,18H2,1-7H3
InChIKeyPDBKSUPMVYUAKP-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.69
Rot. Bonds8

About [3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate

[3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate (PubChem CID 140550536) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is [3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate.

Molecular Properties

Compound Name[3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate
PubChem CID140550536
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name[3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate
SMILESCOc1ccccc1CNc1cccc(C(=O)CCOC(=O)N(C(=O)C(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C27H36N2O5/c1-26(2,3)24(31)29(27(4,5)6)25(32)34-16-15-22(30)19-12-10-13-21(17-19)28-18-20-11-8-9-14-23(20)33-7/h8-14,17,28H,15-16,18H2,1-7H3
InChIKeyPDBKSUPMVYUAKP-UHFFFAOYSA-N
XLogP5.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 90483636
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4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
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ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047333
N-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbutanamide
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N-(3-acetylphenyl)-2-(2-methoxyphenyl)acetamide
CID 2711452
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
3-ethoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 54800907
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269
3-(ethylsulfonylamino)-N-[(2-methoxyphenyl)methyl]benzamide
CID 25348432
3-chloro-N-[4-[(2-methoxyphenyl)methylamino]phenyl]benzamide
CID 112982654

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate?
The IUPAC name of [3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate (CID 140550536) is [3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate.
What is the SMILES notation for [3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate?
The canonical SMILES for [3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate is COc1ccccc1CNc1cccc(C(=O)CCOC(=O)N(C(=O)C(C)(C)C)C(C)(C)C)c1.
What is the InChIKey of [3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate?
The InChIKey is PDBKSUPMVYUAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-26(2,3)24(31)29(27(4,5)6)25(32)34-16-15-22(30)19-12-10-13-21(17-19)28-18-20-11-8-9-14-23(20)33-7/h8-14,17,28H,15-16,18H2,1-7H3.
What are the key properties of [3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate?
[3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate has a molecular weight of 468.59 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(2-methoxyphenyl)methylamino]phenyl]-3-oxopropyl] N-tert-butyl-N-(2,2-dimethylpropanoyl)carbamate is sourced from PubChem (CID 140550536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).