1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C23H37N5O — CID 111374643

IUPAC1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C23H37N5O/c1-24-23(25-10-11-28(22-8-9-22)17-19-6-7-19)26-16-20-4-2-3-5-21(20)18-27-12-14-29-15-13-27/h2-5,19,22H,6-18H2,1H3,(H2,24,25,26)
InChIKeyPEJIKFSKWKRGEU-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.06
Rot. Bonds10

About 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111374643) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111374643
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C23H37N5O/c1-24-23(25-10-11-28(22-8-9-22)17-19-6-7-19)26-16-20-4-2-3-5-21(20)18-27-12-14-29-15-13-27/h2-5,19,22H,6-18H2,1H3,(H2,24,25,26)
InChIKeyPEJIKFSKWKRGEU-UHFFFAOYSA-N
XLogP2.06
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.06
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-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374642
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374836
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215654
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111375762
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111047091
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111577162
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786344
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374745
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111864710
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111375743

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111374643) is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is PEJIKFSKWKRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-24-23(25-10-11-28(22-8-9-22)17-19-6-7-19)26-16-20-4-2-3-5-21(20)18-27-12-14-29-15-13-27/h2-5,19,22H,6-18H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 399.58 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111374643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).