methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate

C14H17N3O2 — CID 55039229

IUPACmethyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NCc2cccn2C)c1
InChIInChI=1S/C14H17N3O2/c1-17-8-4-7-13(17)10-15-11-5-3-6-12(9-11)16-14(18)19-2/h3-9,15H,10H2,1-2H3,(H,16,18)
InChIKeyBDWKLZYSVPJFNA-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.82
Rot. Bonds4

About methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate

methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate (PubChem CID 55039229) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate
PubChem CID55039229
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NCc2cccn2C)c1
InChIInChI=1S/C14H17N3O2/c1-17-8-4-7-13(17)10-15-11-5-3-6-12(9-11)16-14(18)19-2/h3-9,15H,10H2,1-2H3,(H,16,18)
InChIKeyBDWKLZYSVPJFNA-UHFFFAOYSA-N
XLogP2.82
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-3-[(1-methylpyrrol-2-yl)methylamino]benzamide
CID 55039467
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
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1-methyl-2-[[3-(sulfamoylamino)anilino]methyl]pyrrole
CID 62133510
3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 28876782
N-methyl-2-[3-[(1-methylpyrrol-2-yl)methylamino]phenoxy]acetamide
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methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate
CID 55109608
1-methyl-3-[4-[(1-methylpyrrol-2-yl)methylamino]phenyl]urea
CID 62131330
5-[[3-(methoxycarbonylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608682
1-(3-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea
CID 110473507
methyl N-[3-[(4-chloro-2-methylphenyl)methylamino]phenyl]carbamate
CID 104854030
N-(3-acetamidophenyl)-3-(1-methylpyrrol-2-yl)propanamide
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N-[(1-methylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62129273

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate (CID 55039229) is methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate is COC(=O)Nc1cccc(NCc2cccn2C)c1.
What is the InChIKey of methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate?
The InChIKey is BDWKLZYSVPJFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-8-4-7-13(17)10-15-11-5-3-6-12(9-11)16-14(18)19-2/h3-9,15H,10H2,1-2H3,(H,16,18).
What are the key properties of methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate?
methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate has a molecular weight of 259.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(1-methylpyrrol-2-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 55039229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).