1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C24H41N5O — CID 111347407

IUPAC1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C24H41N5O/c1-19(2)29-14-8-9-20(18-29)16-26-24(25-3)27-17-23(28-12-5-6-13-28)21-10-7-11-22(15-21)30-4/h7,10-11,15,19-20,23H,5-6,8-9,12-14,16-18H2,1-4H3,(H2,25,26,27)
InChIKeyMFVLROXRIWOGBE-UHFFFAOYSA-N
MW415.63 g/mol
LogP3.12
Rot. Bonds8

About 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111347407) has the molecular formula C24H41N5O and a molecular weight of 415.63 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111347407
Molecular FormulaC24H41N5O
Molecular Weight415.63 g/mol
Exact Mass415.33
IUPAC Name1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C24H41N5O/c1-19(2)29-14-8-9-20(18-29)16-26-24(25-3)27-17-23(28-12-5-6-13-28)21-10-7-11-22(15-21)30-4/h7,10-11,15,19-20,23H,5-6,8-9,12-14,16-18H2,1-4H3,(H2,25,26,27)
InChIKeyMFVLROXRIWOGBE-UHFFFAOYSA-N
XLogP3.12
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 53.12
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'}

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Related Compounds

1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111292154
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111686008
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111660052
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111007430
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111346966
1-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346962
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867858
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346689
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109409727
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111347242

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111347407) is 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(\NCC1CCCN(C(C)C)C1)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is MFVLROXRIWOGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O/c1-19(2)29-14-8-9-20(18-29)16-26-24(25-3)27-17-23(28-12-5-6-13-28)21-10-7-11-22(15-21)30-4/h7,10-11,15,19-20,23H,5-6,8-9,12-14,16-18H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 415.63 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111347407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).