[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid

C17H25N3O2 — CID 67403733

IUPAC[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)O
InChIInChI=1S/C17H25N3O2/c1-12-10-14(5-6-16(12)18-17(21)22)19-9-7-15(11-19)20-8-3-4-13(20)2/h5-6,10,13,15,18H,3-4,7-9,11H2,1-2H3,(H,21,22)
InChIKeyLNIGXBCRCDDQOT-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.15
Rot. Bonds3

About [2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid

[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid (PubChem CID 67403733) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is [2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid
PubChem CID67403733
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)O
InChIInChI=1S/C17H25N3O2/c1-12-10-14(5-6-16(12)18-17(21)22)19-9-7-15(11-19)20-8-3-4-13(20)2/h5-6,10,13,15,18H,3-4,7-9,11H2,1-2H3,(H,21,22)
InChIKeyLNIGXBCRCDDQOT-UHFFFAOYSA-N
XLogP3.15
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]cyclopentanecarboxamide
CID 25264794
N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]cyclohexanecarboxamide
CID 72547214
2-cyclopentyl-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]acetamide
CID 25265380
4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide
CID 59401881
2,2,3,3-tetramethyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 66625137
4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 71624404
(4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate
CID 67136314
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 157117521
(5-methyl-1H-pyrazol-3-yl) N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate
CID 67405091
2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline
CID 59401888
5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 66625083
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 158338521

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid?
The IUPAC name of [2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid (CID 67403733) is [2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid.
What is the SMILES notation for [2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid?
The canonical SMILES for [2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid is Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)O.
What is the InChIKey of [2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid?
The InChIKey is LNIGXBCRCDDQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-10-14(5-6-16(12)18-17(21)22)19-9-7-15(11-19)20-8-3-4-13(20)2/h5-6,10,13,15,18H,3-4,7-9,11H2,1-2H3,(H,21,22).
What are the key properties of [2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid?
[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid has a molecular weight of 303.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid is sourced from PubChem (CID 67403733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).