tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate

C19H24Cl2N4O2 — CID 87330988

IUPACtert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1
InChIInChI=1S/C19H24Cl2N4O2/c1-19(2,3)27-18(26)22-8-9-25(12-14-4-6-16(20)23-10-14)13-15-5-7-17(21)24-11-15/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,26)
InChIKeyAVYQPRZFCWLGEH-UHFFFAOYSA-N
MW411.33 g/mol
LogP4.31
Rot. Bonds7

About tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate

tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate (PubChem CID 87330988) has the molecular formula C19H24Cl2N4O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
PubChem CID87330988
Molecular FormulaC19H24Cl2N4O2
Molecular Weight411.33 g/mol
Exact Mass410.13
IUPAC Nametert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1
InChIInChI=1S/C19H24Cl2N4O2/c1-19(2,3)27-18(26)22-8-9-25(12-14-4-6-16(20)23-10-14)13-15-5-7-17(21)24-11-15/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,26)
InChIKeyAVYQPRZFCWLGEH-UHFFFAOYSA-N
XLogP4.31
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 78851204
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 165439269
tert-butyl N-[2-(6-amino-3-pyridinyl)ethyl]carbamate
CID 86238106
N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine
CID 143485026
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
2-[tert-butyl(dimethyl)silyl]oxy-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(6-chloro-3-pyridinyl)methyl]ethanamine
CID 123495983
tert-butyl N-tert-butyl-N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 107445970
tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate
CID 11952315
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate (CID 87330988) is tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1.
What is the InChIKey of tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate?
The InChIKey is AVYQPRZFCWLGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O2/c1-19(2,3)27-18(26)22-8-9-25(12-14-4-6-16(20)23-10-14)13-15-5-7-17(21)24-11-15/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate has a molecular weight of 411.33 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 87330988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).