N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide

C17H30N4O2 — CID 129378400

IUPACN-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide
SMILESCC(=O)NCCCNC(=O)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H30N4O2/c1-13(22)18-5-2-6-19-17(23)21-9-7-20(8-10-21)16-12-14-3-4-15(16)11-14/h14-16H,2-12H2,1H3,(H,18,22)(H,19,23)/t14-,15-,16+/m0/s1
InChIKeyMHOWAAOAQBZUSA-HRCADAONSA-N
MW322.45 g/mol
LogP1.03
Rot. Bonds5

About N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide

N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide (PubChem CID 129378400) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide
PubChem CID129378400
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC NameN-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide
SMILESCC(=O)NCCCNC(=O)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H30N4O2/c1-13(22)18-5-2-6-19-17(23)21-9-7-20(8-10-21)16-12-14-3-4-15(16)11-14/h14-16H,2-12H2,1H3,(H,18,22)(H,19,23)/t14-,15-,16+/m0/s1
InChIKeyMHOWAAOAQBZUSA-HRCADAONSA-N
XLogP1.03
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide (CID 129378400) is N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide is CC(=O)NCCCNC(=O)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide?
The InChIKey is MHOWAAOAQBZUSA-HRCADAONSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-13(22)18-5-2-6-19-17(23)21-9-7-20(8-10-21)16-12-14-3-4-15(16)11-14/h14-16H,2-12H2,1H3,(H,18,22)(H,19,23)/t14-,15-,16+/m0/s1.
What are the key properties of N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide?
N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide has a molecular weight of 322.45 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide is sourced from PubChem (CID 129378400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).