N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid

C33H48F3N5O5 — CID 66906760

IUPACN-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CN3CC[C@@H](N(C)C)C3)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H47N5O3.C2HF3O2/c1-5-6-17-33-31(32)34-30(37)15-11-24-10-14-28(29(21-24)39-20-7-19-38-4)26-12-8-25(9-13-26)22-36-18-16-27(23-36)35(2)3;3-2(4,5)1(6)7/h8-10,12-14,21,27H,5-7,11,15-20,22-23H2,1-4H3,(H3,32,33,34,37);(H,6,7)/t27-;/m1./s1
InChIKeyLRNAGGFYNCXSMP-HZPIKELBSA-N
MW651.77 g/mol
LogP4.70
Rot. Bonds15

About N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid

N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 66906760) has the molecular formula C33H48F3N5O5 and a molecular weight of 651.77 g/mol. Its IUPAC name is N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID66906760
Molecular FormulaC33H48F3N5O5
Molecular Weight651.77 g/mol
Exact Mass651.36
IUPAC NameN-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CN3CC[C@@H](N(C)C)C3)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H47N5O3.C2HF3O2/c1-5-6-17-33-31(32)34-30(37)15-11-24-10-14-28(29(21-24)39-20-7-19-38-4)26-12-8-25(9-13-26)22-36-18-16-27(23-36)35(2)3;3-2(4,5)1(6)7/h8-10,12-14,21,27H,5-7,11,15-20,22-23H2,1-4H3,(H3,32,33,34,37);(H,6,7)/t27-;/m1./s1
InChIKeyLRNAGGFYNCXSMP-HZPIKELBSA-N
XLogP4.70
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.77
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 66906760) is N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid is CCCC/N=C(\N)NC(=O)CCc1ccc(-c2ccc(CN3CC[C@@H](N(C)C)C3)cc2)c(OCCCOC)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LRNAGGFYNCXSMP-HZPIKELBSA-N. The full InChI is InChI=1S/C31H47N5O3.C2HF3O2/c1-5-6-17-33-31(32)34-30(37)15-11-24-10-14-28(29(21-24)39-20-7-19-38-4)26-12-8-25(9-13-26)22-36-18-16-27(23-36)35(2)3;3-2(4,5)1(6)7/h8-10,12-14,21,27H,5-7,11,15-20,22-23H2,1-4H3,(H3,32,33,34,37);(H,6,7)/t27-;/m1./s1.
What are the key properties of N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid?
N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 651.77 g/mol, XLogP of 4.70, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-butylcarbamimidoyl)-3-[4-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66906760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).