tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate

C24H42N6O2 — CID 111885425

IUPACtert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\Cc1ccc(CN2CCN(CC)CC2)cc1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H42N6O2/c1-6-25-22(26-12-13-27-23(31)32-24(3,4)5)28-18-20-8-10-21(11-9-20)19-30-16-14-29(7-2)15-17-30/h8-11H,6-7,12-19H2,1-5H3,(H,27,31)(H2,25,26,28)
InChIKeyKCRKVJCCVKAYAA-UHFFFAOYSA-N
MW446.64 g/mol
LogP2.40
Rot. Bonds9

About tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111885425) has the molecular formula C24H42N6O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111885425
Molecular FormulaC24H42N6O2
Molecular Weight446.64 g/mol
Exact Mass446.34
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\Cc1ccc(CN2CCN(CC)CC2)cc1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H42N6O2/c1-6-25-22(26-12-13-27-23(31)32-24(3,4)5)28-18-20-8-10-21(11-9-20)19-30-16-14-29(7-2)15-17-30/h8-11H,6-7,12-19H2,1-5H3,(H,27,31)(H2,25,26,28)
InChIKeyKCRKVJCCVKAYAA-UHFFFAOYSA-N
XLogP2.40
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.40
H-Bond Donors ≤ 53
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'}

Analyze tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886915
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
1-(cyclopropylmethyl)-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111870312
N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111411375
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973499
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
tert-butyl N-[3-[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886241
tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883736
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111693244
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226222
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate (CID 111885425) is tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\Cc1ccc(CN2CCN(CC)CC2)cc1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is KCRKVJCCVKAYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O2/c1-6-25-22(26-12-13-27-23(31)32-24(3,4)5)28-18-20-8-10-21(11-9-20)19-30-16-14-29(7-2)15-17-30/h8-11H,6-7,12-19H2,1-5H3,(H,27,31)(H2,25,26,28).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 446.64 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111885425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).