N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide

C28H33N3O2 — CID 53431898

IUPACN-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(C)cc1)N(c1ccc(OC)cc1)c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C28H33N3O2/c1-22-6-8-23(9-7-22)28(29)31(24-10-14-26(32-2)15-11-24)25-12-16-27(17-13-25)33-21-5-20-30-18-3-4-19-30/h6-17,29H,3-5,18-21H2,1-2H3/b29-28+
InChIKeySIWOPHXJGMFCPP-ZQHSETAFSA-N
MW443.59 g/mol
LogP6.03
Rot. Bonds9

About N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide

N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide (PubChem CID 53431898) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide
PubChem CID53431898
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC NameN-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide
SMILES[H]/N=C(\c1ccc(C)cc1)N(c1ccc(OC)cc1)c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C28H33N3O2/c1-22-6-8-23(9-7-22)28(29)31(24-10-14-26(32-2)15-11-24)25-12-16-27(17-13-25)33-21-5-20-30-18-3-4-19-30/h6-17,29H,3-5,18-21H2,1-2H3/b29-28+
InChIKeySIWOPHXJGMFCPP-ZQHSETAFSA-N
XLogP6.03
TPSA48.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;3-(4-methylphenoxy)propanamide
CID 143866018
1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimine
CID 143109562
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine
CID 19018057
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893
2,5-dimethyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 16659553
3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
CID 103567203
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide?
The IUPAC name of N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide (CID 53431898) is N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide is [H]/N=C(\c1ccc(C)cc1)N(c1ccc(OC)cc1)c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide?
The InChIKey is SIWOPHXJGMFCPP-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-22-6-8-23(9-7-22)28(29)31(24-10-14-26(32-2)15-11-24)25-12-16-27(17-13-25)33-21-5-20-30-18-3-4-19-30/h6-17,29H,3-5,18-21H2,1-2H3/b29-28+.
What are the key properties of N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide?
N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide has a molecular weight of 443.59 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzenecarboximidamide is sourced from PubChem (CID 53431898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).