tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate

C21H37N5O2 — CID 109413250

IUPACtert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate
SMILESC/N=C(/NCCc1ccccn1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H37N5O2/c1-16(2)18(25-20(27)28-21(3,4)5)12-15-26(7)19(22-6)24-14-11-17-10-8-9-13-23-17/h8-10,13,16,18H,11-12,14-15H2,1-7H3,(H,22,24)(H,25,27)
InChIKeyDOLNLBVXWBGCMN-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.07
Rot. Bonds8

About tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate (PubChem CID 109413250) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate
PubChem CID109413250
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate
SMILESC/N=C(/NCCc1ccccn1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H37N5O2/c1-16(2)18(25-20(27)28-21(3,4)5)12-15-26(7)19(22-6)24-14-11-17-10-8-9-13-23-17/h8-10,13,16,18H,11-12,14-15H2,1-7H3,(H,22,24)(H,25,27)
InChIKeyDOLNLBVXWBGCMN-UHFFFAOYSA-N
XLogP3.07
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate (CID 109413250) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate is C/N=C(/NCCc1ccccn1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate?
The InChIKey is DOLNLBVXWBGCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-16(2)18(25-20(27)28-21(3,4)5)12-15-26(7)19(22-6)24-14-11-17-10-8-9-13-23-17/h8-10,13,16,18H,11-12,14-15H2,1-7H3,(H,22,24)(H,25,27).
What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate?
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate has a molecular weight of 391.56 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 109413250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).