N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide

C14H29N5O — CID 111384659

IUPACN-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CCCN1C
InChIInChI=1S/C14H29N5O/c1-14(2,3)18-12(20)10-17-13(15-4)16-9-11-7-6-8-19(11)5/h11H,6-10H2,1-5H3,(H,18,20)(H2,15,16,17)
InChIKeyIHDLBWQIOBEQFL-UHFFFAOYSA-N
MW283.42 g/mol
LogP0.16
Rot. Bonds4

About N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111384659) has the molecular formula C14H29N5O and a molecular weight of 283.42 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111384659
Molecular FormulaC14H29N5O
Molecular Weight283.42 g/mol
Exact Mass283.24
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CCCN1C
InChIInChI=1S/C14H29N5O/c1-14(2,3)18-12(20)10-17-13(15-4)16-9-11-7-6-8-19(11)5/h11H,6-10H2,1-5H3,(H,18,20)(H2,15,16,17)
InChIKeyIHDLBWQIOBEQFL-UHFFFAOYSA-N
XLogP0.16
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111262119
N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111831743
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885212
N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385817
N-tert-butyl-2-[[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
CID 111383343
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382693
2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111383938
1-hexyl-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111160929
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
N-tert-butyl-2-(1-methylpiperidin-2-yl)acetamide
CID 110855384
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628280

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide (CID 111384659) is N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1CCCN1C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is IHDLBWQIOBEQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5O/c1-14(2,3)18-12(20)10-17-13(15-4)16-9-11-7-6-8-19(11)5/h11H,6-10H2,1-5H3,(H,18,20)(H2,15,16,17).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 283.42 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).