tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate

C18H26N4O3 — CID 95327057

IUPACtert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate
SMILESC[C@H](C#N)CN(C)C(=O)Nc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H26N4O3/c1-13(10-19)12-22(5)16(23)21-15-8-6-7-14(9-15)11-20-17(24)25-18(2,3)4/h6-9,13H,11-12H2,1-5H3,(H,20,24)(H,21,23)/t13-/m1/s1
InChIKeyPZCPFCQOTPLOBE-CYBMUJFWSA-N
MW346.43 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate (PubChem CID 95327057) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate
PubChem CID95327057
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Nametert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate
SMILESC[C@H](C#N)CN(C)C(=O)Nc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H26N4O3/c1-13(10-19)12-22(5)16(23)21-15-8-6-7-14(9-15)11-20-17(24)25-18(2,3)4/h6-9,13H,11-12H2,1-5H3,(H,20,24)(H,21,23)/t13-/m1/s1
InChIKeyPZCPFCQOTPLOBE-CYBMUJFWSA-N
XLogP3.33
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea
CID 54990972
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]carbamate
CID 103936425
tert-butyl N-[[3-(2,3-dimethylbutan-2-yloxyamino)phenyl]methyl]carbamate
CID 166686967
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
tert-butyl N-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]phenyl]methyl]carbamate
CID 95302565
tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate
CID 110315268
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
CID 107244673
ethyl 4-methyl-2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]pentanoate
CID 169172040
tert-butyl N-[[3-(cyclobutylmethylamino)phenyl]methyl]carbamate
CID 107244633

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate (CID 95327057) is tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate is C[C@H](C#N)CN(C)C(=O)Nc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate?
The InChIKey is PZCPFCQOTPLOBE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13(10-19)12-22(5)16(23)21-15-8-6-7-14(9-15)11-20-17(24)25-18(2,3)4/h6-9,13H,11-12H2,1-5H3,(H,20,24)(H,21,23)/t13-/m1/s1.
What are the key properties of tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate has a molecular weight of 346.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 95327057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).