N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide

C19H34N4O — CID 75424277

IUPACN-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
SMILESC/N=C(\NCCCOCC1CC1)N1CC2CN3CCCCC3C2C1
InChIInChI=1S/C19H34N4O/c1-20-19(21-8-4-10-24-14-15-6-7-15)23-12-16-11-22-9-3-2-5-18(22)17(16)13-23/h15-18H,2-14H2,1H3,(H,20,21)
InChIKeyMHLXTHHLAQTVIX-UHFFFAOYSA-N
MW334.51 g/mol
LogP1.79
Rot. Bonds6

About N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide

N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide (PubChem CID 75424277) has the molecular formula C19H34N4O and a molecular weight of 334.51 g/mol. Its IUPAC name is N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide.

Molecular Properties

Compound NameN-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
PubChem CID75424277
Molecular FormulaC19H34N4O
Molecular Weight334.51 g/mol
Exact Mass334.27
IUPAC NameN-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
SMILESC/N=C(\NCCCOCC1CC1)N1CC2CN3CCCCC3C2C1
InChIInChI=1S/C19H34N4O/c1-20-19(21-8-4-10-24-14-15-6-7-15)23-12-16-11-22-9-3-2-5-18(22)17(16)13-23/h15-18H,2-14H2,1H3,(H,20,21)
InChIKeyMHLXTHHLAQTVIX-UHFFFAOYSA-N
XLogP1.79
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
CID 98873324
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268965
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111392760
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
N-[3-(cyclopropylmethoxy)propyl]pyrrolidine-1-carboxamide
CID 52572173
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442809
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111393155
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111393154
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747636
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443075

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide?
The IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide (CID 75424277) is N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide.
What is the SMILES notation for N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide?
The canonical SMILES for N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide is C/N=C(\NCCCOCC1CC1)N1CC2CN3CCCCC3C2C1.
What is the InChIKey of N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide?
The InChIKey is MHLXTHHLAQTVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O/c1-20-19(21-8-4-10-24-14-15-6-7-15)23-12-16-11-22-9-3-2-5-18(22)17(16)13-23/h15-18H,2-14H2,1H3,(H,20,21).
What are the key properties of N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide?
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide has a molecular weight of 334.51 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide is sourced from PubChem (CID 75424277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).