N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene

C31H44N6OS — CID 142015365

IUPACN,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene
SMILESN/N=C(\NN)c1ccc(CCCC2(O)CCN(C[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1.c1ccsc1
InChIInChI=1S/C27H40N6O.C4H4S/c28-30-26(31-29)25-10-8-22(9-11-25)7-4-13-27(34)14-17-32(18-15-27)20-24-12-16-33(21-24)19-23-5-2-1-3-6-23;1-2-4-5-3-1/h1-3,5-6,8-11,24,34H,4,7,12-21,28-29H2,(H,30,31);1-4H/t24-;/m1./s1
InChIKeyBIZTVYNCGYNJKR-GJFSDDNBSA-N
MW548.80 g/mol
LogP4.19
Rot. Bonds9

About N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene

N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene (PubChem CID 142015365) has the molecular formula C31H44N6OS and a molecular weight of 548.80 g/mol. Its IUPAC name is N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene.

Molecular Properties

Compound NameN,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene
PubChem CID142015365
Molecular FormulaC31H44N6OS
Molecular Weight548.80 g/mol
Exact Mass548.33
IUPAC NameN,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene
SMILESN/N=C(\NN)c1ccc(CCCC2(O)CCN(C[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1.c1ccsc1
InChIInChI=1S/C27H40N6O.C4H4S/c28-30-26(31-29)25-10-8-22(9-11-25)7-4-13-27(34)14-17-32(18-15-27)20-24-12-16-33(21-24)19-23-5-2-1-3-6-23;1-2-4-5-3-1/h1-3,5-6,8-11,24,34H,4,7,12-21,28-29H2,(H,30,31);1-4H/t24-;/m1./s1
InChIKeyBIZTVYNCGYNJKR-GJFSDDNBSA-N
XLogP4.19
TPSA103.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.80
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
CID 142015485
(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015563
(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015291
1-[(1-benzylpyrrolidin-3-yl)methyl]-4-phenylpiperidine;thiophene
CID 142015532
1-[(1-benzylpyrrolidin-3-yl)methyl]-4-(2-methyl-3-phenylpropyl)piperidin-4-ol
CID 142015465
2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 142021302
1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
1-benzyl-4-(2-phenylethyl)piperidin-4-ol
CID 143477186
1-methyl-4-(3-phenylpropyl)piperidin-4-ol
CID 65146368
(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
(3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol
CID 97055622

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene?
The IUPAC name of N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene (CID 142015365) is N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene.
What is the SMILES notation for N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene?
The canonical SMILES for N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene is N/N=C(\NN)c1ccc(CCCC2(O)CCN(C[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1.c1ccsc1.
What is the InChIKey of N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene?
The InChIKey is BIZTVYNCGYNJKR-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H40N6O.C4H4S/c28-30-26(31-29)25-10-8-22(9-11-25)7-4-13-27(34)14-17-32(18-15-27)20-24-12-16-33(21-24)19-23-5-2-1-3-6-23;1-2-4-5-3-1/h1-3,5-6,8-11,24,34H,4,7,12-21,28-29H2,(H,30,31);1-4H/t24-;/m1./s1.
What are the key properties of N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene?
N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene has a molecular weight of 548.80 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene is sourced from PubChem (CID 142015365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).