tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate

C18H25N3O2 — CID 107240502

IUPACtert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate
SMILESCCn1cccc1CNc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25N3O2/c1-5-21-12-6-7-16(21)13-19-14-8-10-15(11-9-14)20-17(22)23-18(2,3)4/h6-12,19H,5,13H2,1-4H3,(H,20,22)
InChIKeyYEIRLPOLIUJAAG-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate

tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate (PubChem CID 107240502) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate
PubChem CID107240502
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate
SMILESCCn1cccc1CNc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25N3O2/c1-5-21-12-6-7-16(21)13-19-14-8-10-15(11-9-14)20-17(22)23-18(2,3)4/h6-12,19H,5,13H2,1-4H3,(H,20,22)
InChIKeyYEIRLPOLIUJAAG-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate
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2-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]-N,N-dimethylacetamide
CID 66410759
1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea
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tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate
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2-chloro-5-[(1-ethylpyrrol-2-yl)methylamino]-N-methylbenzamide
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2-[4-[(1-ethylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
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tert-butyl N-[2-methyl-1-[(1-propylpyrrol-2-yl)methylamino]propan-2-yl]carbamate
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tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate (CID 107240502) is tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate is CCn1cccc1CNc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate?
The InChIKey is YEIRLPOLIUJAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-5-21-12-6-7-16(21)13-19-14-8-10-15(11-9-14)20-17(22)23-18(2,3)4/h6-12,19H,5,13H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate?
tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate has a molecular weight of 315.42 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 107240502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).