(2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride

C16H20ClN3O4 — CID 18677697

IUPAC(2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride
SMILESC#CCN(C(=O)OCc1ccccc1[N+](=O)[O-])C1CCNCC1.Cl
InChIInChI=1S/C16H19N3O4.ClH/c1-2-11-18(14-7-9-17-10-8-14)16(20)23-12-13-5-3-4-6-15(13)19(21)22;/h1,3-6,14,17H,7-12H2;1H
InChIKeyKYCMGESPNIXZQL-UHFFFAOYSA-N
MW353.81 g/mol
LogP2.34
Rot. Bonds5

About (2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride

(2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride (PubChem CID 18677697) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is (2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride.

Molecular Properties

Compound Name(2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride
PubChem CID18677697
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name(2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride
SMILESC#CCN(C(=O)OCc1ccccc1[N+](=O)[O-])C1CCNCC1.Cl
InChIInChI=1S/C16H19N3O4.ClH/c1-2-11-18(14-7-9-17-10-8-14)16(20)23-12-13-5-3-4-6-15(13)19(21)22;/h1,3-6,14,17H,7-12H2;1H
InChIKeyKYCMGESPNIXZQL-UHFFFAOYSA-N
XLogP2.34
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 87561557
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CID 59423019
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CID 166021267
N-methyl-2-(2-nitrophenoxy)-N-piperidin-4-ylacetamide;hydrochloride
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bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one
CID 153333064
N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 79700162

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride?
The IUPAC name of (2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride (CID 18677697) is (2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride.
What is the SMILES notation for (2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride?
The canonical SMILES for (2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride is C#CCN(C(=O)OCc1ccccc1[N+](=O)[O-])C1CCNCC1.Cl.
What is the InChIKey of (2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride?
The InChIKey is KYCMGESPNIXZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4.ClH/c1-2-11-18(14-7-9-17-10-8-14)16(20)23-12-13-5-3-4-6-15(13)19(21)22;/h1,3-6,14,17H,7-12H2;1H.
What are the key properties of (2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride?
(2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride has a molecular weight of 353.81 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl N-piperidin-4-yl-N-prop-2-ynylcarbamate;hydrochloride is sourced from PubChem (CID 18677697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).