N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine

C21H31ClN4O — CID 78809630

IUPACN-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CNCC1CN(CC(C)C)CCO1
InChIInChI=1S/C21H31ClN4O/c1-16(2)13-25-9-10-27-19(15-25)11-23-12-20-17(3)24-26(21(20)22)14-18-7-5-4-6-8-18/h4-8,16,19,23H,9-15H2,1-3H3
InChIKeyBYZFKQDFQSVHCM-UHFFFAOYSA-N
MW390.96 g/mol
LogP3.34
Rot. Bonds8

About N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine

N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine (PubChem CID 78809630) has the molecular formula C21H31ClN4O and a molecular weight of 390.96 g/mol. Its IUPAC name is N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine.

Molecular Properties

Compound NameN-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine
PubChem CID78809630
Molecular FormulaC21H31ClN4O
Molecular Weight390.96 g/mol
Exact Mass390.22
IUPAC NameN-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CNCC1CN(CC(C)C)CCO1
InChIInChI=1S/C21H31ClN4O/c1-16(2)13-25-9-10-27-19(15-25)11-23-12-20-17(3)24-26(21(20)22)14-18-7-5-4-6-8-18/h4-8,16,19,23H,9-15H2,1-3H3
InChIKeyBYZFKQDFQSVHCM-UHFFFAOYSA-N
XLogP3.34
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
CID 78810000
N-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methyl]-1-[(2R)-4-(2-methylpropyl)morpholin-2-yl]methanamine
CID 9114701
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(4-benzylmorpholin-2-yl)methyl]urea
CID 78881919
3-benzyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-4-oxophthalazine-1-carboxamide
CID 167831678
1-benzyl-3-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]thiourea
CID 9283755
4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 111469653
N-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95278942
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2R)-4-ethylmorpholin-2-yl]methanamine
CID 95352400
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369633
1-(4-benzylmorpholin-2-yl)-N-[(4-phenylphenyl)methyl]methanamine
CID 174500358
N-[4-[[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methylamino]methyl]phenyl]acetamide
CID 9268036
1-(4-benzylmorpholin-2-yl)-N-iodomethanamine
CID 163437962

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine?
The IUPAC name of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine (CID 78809630) is N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine.
What is the SMILES notation for N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine?
The canonical SMILES for N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine is Cc1nn(Cc2ccccc2)c(Cl)c1CNCC1CN(CC(C)C)CCO1.
What is the InChIKey of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine?
The InChIKey is BYZFKQDFQSVHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O/c1-16(2)13-25-9-10-27-19(15-25)11-23-12-20-17(3)24-26(21(20)22)14-18-7-5-4-6-8-18/h4-8,16,19,23H,9-15H2,1-3H3.
What are the key properties of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine?
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine has a molecular weight of 390.96 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine is sourced from PubChem (CID 78809630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).