N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide

C26H36IN5O2 — CID 111724144

IUPACN-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)CCN2CCOCC2)c1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C26H35N5O2.HI/c1-27-26(31-13-10-23(20-31)22-7-3-2-4-8-22)28-19-21-6-5-9-24(18-21)29-25(32)11-12-30-14-16-33-17-15-30;/h2-9,18,23H,10-17,19-20H2,1H3,(H,27,28)(H,29,32);1H
InChIKeyOUIOFTFYMDBPBX-UHFFFAOYSA-N
MW577.51 g/mol
LogP3.53
Rot. Bonds7

About N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide

N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (PubChem CID 111724144) has the molecular formula C26H36IN5O2 and a molecular weight of 577.51 g/mol. Its IUPAC name is N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
PubChem CID111724144
Molecular FormulaC26H36IN5O2
Molecular Weight577.51 g/mol
Exact Mass577.19
IUPAC NameN-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)CCN2CCOCC2)c1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C26H35N5O2.HI/c1-27-26(31-13-10-23(20-31)22-7-3-2-4-8-22)28-19-21-6-5-9-24(18-21)29-25(32)11-12-30-14-16-33-17-15-30;/h2-9,18,23H,10-17,19-20H2,1H3,(H,27,28)(H,29,32);1H
InChIKeyOUIOFTFYMDBPBX-UHFFFAOYSA-N
XLogP3.53
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111136263
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111000690
N-[(3-fluorophenyl)methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723418
3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111742166
N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111173771
N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide
CID 111725346
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111262239
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111957414
N-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111890435
N-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111731026
3-benzyl-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725060
3-morpholin-4-yl-N-[3-[[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]methyl]phenyl]propanamide
CID 55946576

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The IUPAC name of N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (CID 111724144) is N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)CCN2CCOCC2)c1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The InChIKey is OUIOFTFYMDBPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2.HI/c1-27-26(31-13-10-23(20-31)22-7-3-2-4-8-22)28-19-21-6-5-9-24(18-21)29-25(32)11-12-30-14-16-33-17-15-30;/h2-9,18,23H,10-17,19-20H2,1H3,(H,27,28)(H,29,32);1H.
What are the key properties of N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide has a molecular weight of 577.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is sourced from PubChem (CID 111724144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).