N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide

C19H29N5O — CID 111384373

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H29N5O/c1-13-6-7-15-14(11-22-16(15)10-13)8-9-21-18(20-5)23-12-17(25)24-19(2,3)4/h6-7,10-11,22H,8-9,12H2,1-5H3,(H,24,25)(H2,20,21,23)
InChIKeyMBFHWBVZUSEUIA-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.10
Rot. Bonds5

About N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide (PubChem CID 111384373) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide
PubChem CID111384373
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H29N5O/c1-13-6-7-15-14(11-22-16(15)10-13)8-9-21-18(20-5)23-12-17(25)24-19(2,3)4/h6-7,10-11,22H,8-9,12H2,1-5H3,(H,24,25)(H2,20,21,23)
InChIKeyMBFHWBVZUSEUIA-UHFFFAOYSA-N
XLogP2.10
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-methoxy-2-methylpropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111608451
N,N-dimethyl-3-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111973793
N-tert-butyl-2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385624
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111973790
3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111974109
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127001
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111973964
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973940
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111973628
N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111649380
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111264534
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368247

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide (CID 111384373) is N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide is C/N=C(/NCCc1c[nH]c2cc(C)ccc12)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide?
The InChIKey is MBFHWBVZUSEUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-13-6-7-15-14(11-22-16(15)10-13)8-9-21-18(20-5)23-12-17(25)24-19(2,3)4/h6-7,10-11,22H,8-9,12H2,1-5H3,(H,24,25)(H2,20,21,23).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide has a molecular weight of 343.48 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).