N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide

C21H37N5O — CID 119157414

IUPACN-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(C(C)=O)CC1)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C21H37N5O/c1-16(27)24-7-5-17(6-8-24)15-23-21(22-2)26-11-9-25(10-12-26)20-14-18-3-4-19(20)13-18/h17-20H,3-15H2,1-2H3,(H,22,23)
InChIKeyQBFQKLRREBEYOY-UHFFFAOYSA-N
MW375.56 g/mol
LogP1.63
Rot. Bonds3

About N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide

N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 119157414) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID119157414
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC NameN-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(C(C)=O)CC1)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C21H37N5O/c1-16(27)24-7-5-17(6-8-24)15-23-21(22-2)26-11-9-25(10-12-26)20-14-18-3-4-19(20)13-18/h17-20H,3-15H2,1-2H3,(H,22,23)
InChIKeyQBFQKLRREBEYOY-UHFFFAOYSA-N
XLogP1.63
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 119157411
4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide
CID 119154436
4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119156502
4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119160245
4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119155436
N-(3-acetamidopropyl)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxamide
CID 129378400
2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042530
4-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-N'-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 111997601
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156640
4-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 109406440
2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042517
N-[[1-(N'-methylcarbamimidoyl)piperidin-4-yl]methyl]acetamide
CID 102736501

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide (CID 119157414) is N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCC1CCN(C(C)=O)CC1)N1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is QBFQKLRREBEYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-16(27)24-7-5-17(6-8-24)15-23-21(22-2)26-11-9-25(10-12-26)20-14-18-3-4-19(20)13-18/h17-20H,3-15H2,1-2H3,(H,22,23).
What are the key properties of N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide?
N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 375.56 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 119157414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).