tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate

C16H23N3O3 — CID 102730605

IUPACtert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate
SMILESCOc1cccc(NC(C#N)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-15(20)18-9-8-13(11-17)19-12-6-5-7-14(10-12)21-4/h5-7,10,13,19H,8-9H2,1-4H3,(H,18,20)
InChIKeyKMUNFLWDRCVWQA-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.91
Rot. Bonds6

About tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate

tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate (PubChem CID 102730605) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate
PubChem CID102730605
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nametert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate
SMILESCOc1cccc(NC(C#N)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-15(20)18-9-8-13(11-17)19-12-6-5-7-14(10-12)21-4/h5-7,10,13,19H,8-9H2,1-4H3,(H,18,20)
InChIKeyKMUNFLWDRCVWQA-UHFFFAOYSA-N
XLogP2.91
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-cyano-3-(3-methylanilino)propyl]carbamate
CID 102730593
tert-butyl N-[(3R)-3-hydroxy-4-(3-methoxyphenyl)butyl]carbamate
CID 129406598
2-(3-methoxyanilino)-4-methylpentanenitrile
CID 60990472
3-cyano-N,N-diethyl-3-(3-methoxyanilino)propanamide
CID 66431284
tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate
CID 107244753
tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate
CID 115997337
2-(3-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 43112828
tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate
CID 102730779
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
tert-butyl N-[3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 22501705
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate (CID 102730605) is tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate is COc1cccc(NC(C#N)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate?
The InChIKey is KMUNFLWDRCVWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2,3)22-15(20)18-9-8-13(11-17)19-12-6-5-7-14(10-12)21-4/h5-7,10,13,19H,8-9H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate?
tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate has a molecular weight of 305.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate is sourced from PubChem (CID 102730605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).