(2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid

C18H28N4O3 — CID 69052821

IUPAC(2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(NC[C@H]2CCCCN2C(=O)O)c(N)c1
InChIInChI=1S/C18H28N4O3/c1-3-21(4-2)17(23)13-8-9-16(15(19)11-13)20-12-14-7-5-6-10-22(14)18(24)25/h8-9,11,14,20H,3-7,10,12,19H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyKHPFMFFDFWNVIP-CQSZACIVSA-N
MW348.45 g/mol
LogP2.70
Rot. Bonds6

About (2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid

(2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid (PubChem CID 69052821) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid
PubChem CID69052821
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(NC[C@H]2CCCCN2C(=O)O)c(N)c1
InChIInChI=1S/C18H28N4O3/c1-3-21(4-2)17(23)13-8-9-16(15(19)11-13)20-12-14-7-5-6-10-22(14)18(24)25/h8-9,11,14,20H,3-7,10,12,19H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyKHPFMFFDFWNVIP-CQSZACIVSA-N
XLogP2.70
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate
CID 142973015
[3-amino-4-[[(2R)-1-methylpiperidin-2-yl]methylamino]phenyl]-methylcarbamic acid
CID 69441538
(2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid
CID 154511731
2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid
CID 175243107
[3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 156640770
3-amino-N,N-dimethyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 82990765
3-amino-N,N-diethyl-4-(pyridin-4-ylmethylamino)benzamide
CID 22181353
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 55181036
3-amino-N-ethyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 82989904
4-[(2-amino-2-methylpropyl)amino]-N,N-diethyl-3-hydroxybenzamide
CID 57183116
(2S)-2-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid
CID 67090908

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid (CID 69052821) is (2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid is CCN(CC)C(=O)c1ccc(NC[C@H]2CCCCN2C(=O)O)c(N)c1.
What is the InChIKey of (2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid?
The InChIKey is KHPFMFFDFWNVIP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-21(4-2)17(23)13-8-9-16(15(19)11-13)20-12-14-7-5-6-10-22(14)18(24)25/h8-9,11,14,20H,3-7,10,12,19H2,1-2H3,(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid?
(2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69052821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).