N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide

C22H30ClN5O — CID 123258041

IUPACN'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide
SMILESC=NN(C)/C(CC)=N/C(C)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C22H30ClN5O/c1-5-21(27(4)24-3)25-16(2)20-15-17-7-6-8-18(23)22(17)19(26-20)9-10-28-11-13-29-14-12-28/h6-8,15-16H,3,5,9-14H2,1-2,4H3/b25-21+
InChIKeyNCPLNXZPWSGNQB-NJNXFGOHSA-N
MW415.97 g/mol
LogP4.18
Rot. Bonds7

About N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide

N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide (PubChem CID 123258041) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide.

Molecular Properties

Compound NameN'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide
PubChem CID123258041
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC NameN'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide
SMILESC=NN(C)/C(CC)=N/C(C)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C22H30ClN5O/c1-5-21(27(4)24-3)25-16(2)20-15-17-7-6-8-18(23)22(17)19(26-20)9-10-28-11-13-29-14-12-28/h6-8,15-16H,3,5,9-14H2,1-2,4H3/b25-21+
InChIKeyNCPLNXZPWSGNQB-NJNXFGOHSA-N
XLogP4.18
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine
CID 57329936
N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76512557
4-[2-[4-chloro-3-(5-thiophen-3-yl-3-pyridinyl)-1H-indol-2-yl]ethyl]morpholine
CID 70113518
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 51155960
4-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]morpholine
CID 43666388
5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine
CID 139543965
(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate
CID 161013317
3-chloro-2-(3-morpholin-4-ylpropyl)phenol
CID 170869480
3-bromo-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 110753209
1-(2-chlorophenyl)-N-(2-morpholin-4-ylethyl)ethanamine
CID 43178907
4-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine
CID 117142388
2-(1-aminoethyl)-5-chloro-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 118573634

Frequently Asked Questions

What is the IUPAC name of N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide?
The IUPAC name of N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide (CID 123258041) is N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide.
What is the SMILES notation for N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide?
The canonical SMILES for N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide is C=NN(C)/C(CC)=N/C(C)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.
What is the InChIKey of N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide?
The InChIKey is NCPLNXZPWSGNQB-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-5-21(27(4)24-3)25-16(2)20-15-17-7-6-8-18(23)22(17)19(26-20)9-10-28-11-13-29-14-12-28/h6-8,15-16H,3,5,9-14H2,1-2,4H3/b25-21+.
What are the key properties of N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide?
N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide has a molecular weight of 415.97 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-N-methyl-N-(methylideneamino)propanimidamide is sourced from PubChem (CID 123258041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).