N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride

C19H31Cl2N3O — CID 24845275

IUPACN-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride
SMILESCC1(C)C=C(C(=O)NCCCNCc2ccccc2)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C19H29N3O.2ClH/c1-18(2)13-16(19(3,4)22-18)17(23)21-12-8-11-20-14-15-9-6-5-7-10-15;;/h5-7,9-10,13,20,22H,8,11-12,14H2,1-4H3,(H,21,23);2*1H
InChIKeyDDIJZSCTHXEHJT-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.21
Rot. Bonds7

About N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride

N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride (PubChem CID 24845275) has the molecular formula C19H31Cl2N3O and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride
PubChem CID24845275
Molecular FormulaC19H31Cl2N3O
Molecular Weight388.38 g/mol
Exact Mass387.18
IUPAC NameN-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride
SMILESCC1(C)C=C(C(=O)NCCCNCc2ccccc2)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C19H29N3O.2ClH/c1-18(2)13-16(19(3,4)22-18)17(23)21-12-8-11-20-14-15-9-6-5-7-10-15;;/h5-7,9-10,13,20,22H,8,11-12,14H2,1-4H3,(H,21,23);2*1H
InChIKeyDDIJZSCTHXEHJT-UHFFFAOYSA-N
XLogP3.21
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.21
H-Bond Donors ≤ 53
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-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride?
The IUPAC name of N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride (CID 24845275) is N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride is CC1(C)C=C(C(=O)NCCCNCc2ccccc2)C(C)(C)N1.Cl.Cl.
What is the InChIKey of N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride?
The InChIKey is DDIJZSCTHXEHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.2ClH/c1-18(2)13-16(19(3,4)22-18)17(23)21-12-8-11-20-14-15-9-6-5-7-10-15;;/h5-7,9-10,13,20,22H,8,11-12,14H2,1-4H3,(H,21,23);2*1H.
What are the key properties of N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride?
N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride has a molecular weight of 388.38 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 24845275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).