1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide

C23H37N5O — CID 111724947

IUPAC1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C23H37N5O/c1-2-25-23(26-12-7-14-27-13-6-10-21(18-27)22(24)29)28-15-11-20(17-28)16-19-8-4-3-5-9-19/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3,(H2,24,29)(H,25,26)
InChIKeyPLQRLVMSDYCOQL-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.10
Rot. Bonds8

About 1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide

1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide (PubChem CID 111724947) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
PubChem CID111724947
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C23H37N5O/c1-2-25-23(26-12-7-14-27-13-6-10-21(18-27)22(24)29)28-15-11-20(17-28)16-19-8-4-3-5-9-19/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3,(H2,24,29)(H,25,26)
InChIKeyPLQRLVMSDYCOQL-UHFFFAOYSA-N
XLogP2.10
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.10
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

1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111185910
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
1-[3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111218513
3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111725647
1-[3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111154330
3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide
CID 111725553
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527553
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide (CID 111724947) is 1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide is CCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide?
The InChIKey is PLQRLVMSDYCOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-2-25-23(26-12-7-14-27-13-6-10-21(18-27)22(24)29)28-15-11-20(17-28)16-19-8-4-3-5-9-19/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3,(H2,24,29)(H,25,26).
What are the key properties of 1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide?
1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide has a molecular weight of 399.58 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111724947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).