N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide

C22H31N5O2 — CID 153347157

IUPACN-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc(N(C)N)c(N)c3)N(C)C2)cc1
InChIInChI=1S/C22H31N5O2/c1-26-14-17(10-15-4-7-18(29-3)8-5-15)12-21(26)22(28)25-13-16-6-9-20(27(2)24)19(23)11-16/h4-9,11,17,21H,10,12-14,23-24H2,1-3H3,(H,25,28)
InChIKeyPAAQDEDXMJJEJB-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.77
Rot. Bonds7

About N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide

N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 153347157) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID153347157
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc(N(C)N)c(N)c3)N(C)C2)cc1
InChIInChI=1S/C22H31N5O2/c1-26-14-17(10-15-4-7-18(29-3)8-5-15)12-21(26)22(28)25-13-16-6-9-20(27(2)24)19(23)11-16/h4-9,11,17,21H,10,12-14,23-24H2,1-3H3,(H,25,28)
InChIKeyPAAQDEDXMJJEJB-UHFFFAOYSA-N
XLogP1.77
TPSA96.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide;N-(2-amino-3-oxopropyl)pyrrolidine-1-carboxamide;2-aminopropanal;ethane;N-methylmethanamine
CID 153347155
(4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 153347236
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
3-amino-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 115161488
1-[2-amino-5-(2,5-dimethylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 153347143
1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163386
4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methylpyrazol-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 165163436
1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163646
(2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 167175911
1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163659
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275

Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide (CID 153347157) is N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc(N(C)N)c(N)c3)N(C)C2)cc1.
What is the InChIKey of N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is PAAQDEDXMJJEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-26-14-17(10-15-4-7-18(29-3)8-5-15)12-21(26)22(28)25-13-16-6-9-20(27(2)24)19(23)11-16/h4-9,11,17,21H,10,12-14,23-24H2,1-3H3,(H,25,28).
What are the key properties of N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide?
N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-amino-4-[amino(methyl)amino]phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 153347157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).