N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane

C21H39N5 — CID 143481513

IUPACN-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane
SMILESCC.[H]/N=C(/C1CCN(C(C)CC(N)c2ccccc2)CC1)N(N)C(C)C
InChIInChI=1S/C19H33N5.C2H6/c1-14(2)24(22)19(21)17-9-11-23(12-10-17)15(3)13-18(20)16-7-5-4-6-8-16;1-2/h4-8,14-15,17-18,21H,9-13,20,22H2,1-3H3;1-2H3/b21-19-;
InChIKeyZHENRPUVICGURX-WQGAEACMSA-N
MW361.58 g/mol
LogP3.76
Rot. Bonds6

About N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane

N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane (PubChem CID 143481513) has the molecular formula C21H39N5 and a molecular weight of 361.58 g/mol. Its IUPAC name is N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane.

Molecular Properties

Compound NameN-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane
PubChem CID143481513
Molecular FormulaC21H39N5
Molecular Weight361.58 g/mol
Exact Mass361.32
IUPAC NameN-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane
SMILESCC.[H]/N=C(/C1CCN(C(C)CC(N)c2ccccc2)CC1)N(N)C(C)C
InChIInChI=1S/C19H33N5.C2H6/c1-14(2)24(22)19(21)17-9-11-23(12-10-17)15(3)13-18(20)16-7-5-4-6-8-16;1-2/h4-8,14-15,17-18,21H,9-13,20,22H2,1-3H3;1-2H3/b21-19-;
InChIKeyZHENRPUVICGURX-WQGAEACMSA-N
XLogP3.76
TPSA82.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.58
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-1-phenylbutan-1-amine
CID 143481497
1-[(3S)-3-amino-3-phenylpropanoyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 99850189
(1R)-3-methyl-1-phenylbutan-1-amine
CID 2496575
2-(4-methylpiperidin-1-yl)-1-phenylpropan-1-amine
CID 16781161
1-phenyl-2-(4-propan-2-ylpiperidin-1-yl)propan-1-amine
CID 103495028
1-benzhydrylazetidine-3-carboximidamide
CID 142148150
1-(1-phenylpropan-2-yl)piperidine-4-carboxylic acid
CID 65053936
(1S,3S)-1-amino-4-methyl-1-phenylpentan-3-ol
CID 50998989
3-amino-3-phenyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 43711347
2-[3-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-amine
CID 64569900
2-phenyl-N-(2-pyrrolidin-1-ylpropyl)propan-1-amine
CID 113222784
1-[(1R)-2-amino-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 33401914

Frequently Asked Questions

What is the IUPAC name of N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane?
The IUPAC name of N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane (CID 143481513) is N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane.
What is the SMILES notation for N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane?
The canonical SMILES for N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane is CC.[H]/N=C(/C1CCN(C(C)CC(N)c2ccccc2)CC1)N(N)C(C)C.
What is the InChIKey of N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane?
The InChIKey is ZHENRPUVICGURX-WQGAEACMSA-N. The full InChI is InChI=1S/C19H33N5.C2H6/c1-14(2)24(22)19(21)17-9-11-23(12-10-17)15(3)13-18(20)16-7-5-4-6-8-16;1-2/h4-8,14-15,17-18,21H,9-13,20,22H2,1-3H3;1-2H3/b21-19-;.
What are the key properties of N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane?
N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane has a molecular weight of 361.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-1-(4-amino-4-phenylbutan-2-yl)-N-propan-2-ylpiperidine-4-carboximidamide;ethane is sourced from PubChem (CID 143481513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).