tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate

C22H29N3O4 — CID 91280373

IUPACtert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
SMILESCOc1ccccc1CNC(=O)Nc1cccc(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(27)23-13-12-16-8-7-10-18(14-16)25-20(26)24-15-17-9-5-6-11-19(17)28-4/h5-11,14H,12-13,15H2,1-4H3,(H,23,27)(H2,24,25,26)
InChIKeyOCMIHUHKNCLHRQ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.08
Rot. Bonds7

About tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate

tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate (PubChem CID 91280373) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
PubChem CID91280373
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
SMILESCOc1ccccc1CNC(=O)Nc1cccc(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(27)23-13-12-16-8-7-10-18(14-16)25-20(26)24-15-17-9-5-6-11-19(17)28-4/h5-11,14H,12-13,15H2,1-4H3,(H,23,27)(H2,24,25,26)
InChIKeyOCMIHUHKNCLHRQ-UHFFFAOYSA-N
XLogP4.08
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
CID 86650505
tert-butyl N-[2-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
CID 91250750
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[3-[3-[[2-(2-methoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920115
2-methoxy-N-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38216887
1-[(2-methoxyphenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087564
1-(3-methoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 2207277
1-[3-(methanesulfonamido)phenyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38215828
1-[2-(2-methoxyphenyl)ethyl]-3-(3-methylphenyl)urea
CID 6464688
1-(3-chloro-4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 38158814
tert-butyl N-[2-[3-[[(2,6-dimethoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918311

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate (CID 91280373) is tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate is COc1ccccc1CNC(=O)Nc1cccc(CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate?
The InChIKey is OCMIHUHKNCLHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-22(2,3)29-21(27)23-13-12-16-8-7-10-18(14-16)25-20(26)24-15-17-9-5-6-11-19(17)28-4/h5-11,14H,12-13,15H2,1-4H3,(H,23,27)(H2,24,25,26).
What are the key properties of tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 91280373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).