N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide

C20H39N5O3 — CID 111408597

IUPACN,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
SMILESC/N=C(\NCCCOCC1CCCO1)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C20H39N5O3/c1-21-20(23-11-7-14-27-16-17-8-5-15-28-17)22-10-6-13-25-12-4-9-18(25)19(26)24(2)3/h17-18H,4-16H2,1-3H3,(H2,21,22,23)
InChIKeyRUWSJORDGBALHE-UHFFFAOYSA-N
MW397.56 g/mol
LogP0.68
Rot. Bonds11

About N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide

N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 111408597) has the molecular formula C20H39N5O3 and a molecular weight of 397.56 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
PubChem CID111408597
Molecular FormulaC20H39N5O3
Molecular Weight397.56 g/mol
Exact Mass397.31
IUPAC NameN,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
SMILESC/N=C(\NCCCOCC1CCCO1)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C20H39N5O3/c1-21-20(23-11-7-14-27-16-17-8-5-15-28-17)22-10-6-13-25-12-4-9-18(25)19(26)24(2)3/h17-18H,4-16H2,1-3H3,(H2,21,22,23)
InChIKeyRUWSJORDGBALHE-UHFFFAOYSA-N
XLogP0.68
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111222039
1-[3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111867311
N,N-dimethyl-1-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111416179
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 110978722
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111387370
N,N-dimethyl-4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111409701
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408449
1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945294
methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111408003
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
N-[2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111409222
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111198565

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide (CID 111408597) is N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide is C/N=C(\NCCCOCC1CCCO1)NCCCN1CCCC1C(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is RUWSJORDGBALHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O3/c1-21-20(23-11-7-14-27-16-17-8-5-15-28-17)22-10-6-13-25-12-4-9-18(25)19(26)24(2)3/h17-18H,4-16H2,1-3H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 397.56 g/mol, XLogP of 0.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 111408597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).