N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C22H29N5O2 — CID 111076682

IUPACN-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C22H29N5O2/c1-16(2)29-20-10-8-18(9-11-20)25-21(23)24-15-17-6-5-7-19(14-17)26-22(28)27-12-3-4-13-27/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,26,28)(H3,23,24,25)
InChIKeyXAIHEFBXXVXATK-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.03
Rot. Bonds6

About N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111076682) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111076682
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C22H29N5O2/c1-16(2)29-20-10-8-18(9-11-20)25-21(23)24-15-17-6-5-7-19(14-17)26-22(28)27-12-3-4-13-27/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,26,28)(H3,23,24,25)
InChIKeyXAIHEFBXXVXATK-UHFFFAOYSA-N
XLogP4.03
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648
N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076600
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076620
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111052448
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244
2-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111040300
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076617
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661
N-[3-(methoxymethyl)phenyl]azepane-1-carboxamide
CID 115581934

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111076682) is N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is CC(C)Oc1ccc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is XAIHEFBXXVXATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16(2)29-20-10-8-18(9-11-20)25-21(23)24-15-17-6-5-7-19(14-17)26-22(28)27-12-3-4-13-27/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,26,28)(H3,23,24,25).
What are the key properties of N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111076682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).