tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate

C18H25N3O2 — CID 103388732

IUPACtert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cccc(-n2cccc2)c1
InChIInChI=1S/C18H25N3O2/c1-14(13-19-17(22)23-18(2,3)4)20-15-8-7-9-16(12-15)21-10-5-6-11-21/h5-12,14,20H,13H2,1-4H3,(H,19,22)
InChIKeyRUVIFZSFQFGZNQ-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate

tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate (PubChem CID 103388732) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate
PubChem CID103388732
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cccc(-n2cccc2)c1
InChIInChI=1S/C18H25N3O2/c1-14(13-19-17(22)23-18(2,3)4)20-15-8-7-9-16(12-15)21-10-5-6-11-21/h5-12,14,20H,13H2,1-4H3,(H,19,22)
InChIKeyRUVIFZSFQFGZNQ-UHFFFAOYSA-N
XLogP3.80
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate
CID 103388229
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
tert-butyl N-[2-[3-(methylcarbamoyl)anilino]propyl]carbamate
CID 103387419
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate
CID 103387940
N-propan-2-yl-3-pyrrol-1-ylaniline
CID 43733059
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]carbamate
CID 103936425
tert-butyl N-[2-(2,3-dimethylanilino)propyl]carbamate
CID 103387317
tert-butyl N-[2-(4-ethoxy-3-methoxyanilino)propyl]carbamate
CID 103388467
tert-butyl N-[2-[4-(ethylcarbamoyl)anilino]propyl]carbamate
CID 103388662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate (CID 103388732) is tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1cccc(-n2cccc2)c1.
What is the InChIKey of tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate?
The InChIKey is RUVIFZSFQFGZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-14(13-19-17(22)23-18(2,3)4)20-15-8-7-9-16(12-15)21-10-5-6-11-21/h5-12,14,20H,13H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate?
tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate has a molecular weight of 315.42 g/mol, XLogP of 3.80, 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-pyrrol-1-ylanilino)propyl]carbamate is sourced from PubChem (CID 103388732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).