N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide

C21H28N4O — CID 69001081

IUPACN'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide
SMILESNCCC/N=C(/Nc1cccc(OCc2ccccc2)c1)N1CCCC1
InChIInChI=1S/C21H28N4O/c22-12-7-13-23-21(25-14-4-5-15-25)24-19-10-6-11-20(16-19)26-17-18-8-2-1-3-9-18/h1-3,6,8-11,16H,4-5,7,12-15,17,22H2,(H,23,24)
InChIKeyAWHSNDFWWUDPSX-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.48
Rot. Bonds7

About N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide

N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide (PubChem CID 69001081) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide
PubChem CID69001081
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide
SMILESNCCC/N=C(/Nc1cccc(OCc2ccccc2)c1)N1CCCC1
InChIInChI=1S/C21H28N4O/c22-12-7-13-23-21(25-14-4-5-15-25)24-19-10-6-11-20(16-19)26-17-18-8-2-1-3-9-18/h1-3,6,8-11,16H,4-5,7,12-15,17,22H2,(H,23,24)
InChIKeyAWHSNDFWWUDPSX-UHFFFAOYSA-N
XLogP3.48
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-2-oxoethyl)-N-(3-phenylmethoxyphenyl)piperidine-1-carboxamide
CID 72885918
N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000489
2-piperidin-1-ylethyl N-(3-phenylmethoxyphenyl)carbamate;hydrochloride
CID 138398426
(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid
CID 69167382
1,2-bis(3-phenylmethoxyphenyl)guanidine
CID 22675624
N'-[3-(2-hydroxyethoxy)propyl]-N-phenylpiperidine-1-carboximidamide
CID 110018572
N'-benzyl-N-phenylpyrrolidine-1-carboximidamide
CID 12889972
N-phenyl-N'-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111059786
N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000412
N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide
CID 69005389
1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline
CID 145071102
N'-[3-(cyclopropylmethoxy)propyl]-N-phenylpiperidine-1-carboximidamide
CID 111035250

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide (CID 69001081) is N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide is NCCC/N=C(/Nc1cccc(OCc2ccccc2)c1)N1CCCC1.
What is the InChIKey of N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide?
The InChIKey is AWHSNDFWWUDPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c22-12-7-13-23-21(25-14-4-5-15-25)24-19-10-6-11-20(16-19)26-17-18-8-2-1-3-9-18/h1-3,6,8-11,16H,4-5,7,12-15,17,22H2,(H,23,24).
What are the key properties of N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide?
N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide has a molecular weight of 352.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 69001081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).