butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

C17H25ClN4O4 — CID 87861377

IUPACbutyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ncc(C(=O)N(C)OC)cc2Cl)CC1
InChIInChI=1S/C17H25ClN4O4/c1-4-5-10-26-17(24)22-8-6-21(7-9-22)15-14(18)11-13(12-19-15)16(23)20(2)25-3/h11-12H,4-10H2,1-3H3
InChIKeyNLDJQYBWBPWPNE-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.43
Rot. Bonds6

About butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 87861377) has the molecular formula C17H25ClN4O4 and a molecular weight of 384.86 g/mol. Its IUPAC name is butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID87861377
Molecular FormulaC17H25ClN4O4
Molecular Weight384.86 g/mol
Exact Mass384.16
IUPAC Namebutyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ncc(C(=O)N(C)OC)cc2Cl)CC1
InChIInChI=1S/C17H25ClN4O4/c1-4-5-10-26-17(24)22-8-6-21(7-9-22)15-14(18)11-13(12-19-15)16(23)20(2)25-3/h11-12H,4-10H2,1-3H3
InChIKeyNLDJQYBWBPWPNE-UHFFFAOYSA-N
XLogP2.43
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
butyl aziridine-1-carboxylate
CID 12641
butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
CID 166545921
butyl 4-[7-bromo-6-chloro-2-(methylamino)quinazolin-4-yl]piperazine-1-carboxylate
CID 172818514
5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
CID 59427514
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
1-[4-[3-chloro-5-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 133285323
butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate
CID 91494332
butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
CID 108729541
5-chloro-6-(4-propylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 55049889
5-chloro-6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carboxamide
CID 133499734
5-chloro-6-[4-(2-methoxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 162444949

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 87861377) is butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2ncc(C(=O)N(C)OC)cc2Cl)CC1.
What is the InChIKey of butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NLDJQYBWBPWPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O4/c1-4-5-10-26-17(24)22-8-6-21(7-9-22)15-14(18)11-13(12-19-15)16(23)20(2)25-3/h11-12H,4-10H2,1-3H3.
What are the key properties of butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-chloro-5-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 87861377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).