N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide

C24H31N3O3 — CID 25054984

IUPACN-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N[C@@H]2COc3cccc(N4CCN(C)CC4)c3C2)cc1
InChIInChI=1S/C24H31N3O3/c1-17(2)30-20-9-7-18(8-10-20)24(28)25-19-15-21-22(5-4-6-23(21)29-16-19)27-13-11-26(3)12-14-27/h4-10,17,19H,11-16H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyNGIINLJEVZRKSG-IBGZPJMESA-N
MW409.53 g/mol
LogP2.96
Rot. Bonds5

About N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide

N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide (PubChem CID 25054984) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide
PubChem CID25054984
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N[C@@H]2COc3cccc(N4CCN(C)CC4)c3C2)cc1
InChIInChI=1S/C24H31N3O3/c1-17(2)30-20-9-7-18(8-10-20)24(28)25-19-15-21-22(5-4-6-23(21)29-16-19)27-13-11-26(3)12-14-27/h4-10,17,19H,11-16H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyNGIINLJEVZRKSG-IBGZPJMESA-N
XLogP2.96
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate
CID 25054728
4-(dimethylamino)-N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 22896535
2-hydroxy-4-methoxy-N-[5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 22064018
1-benzyl-3-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1-propan-2-ylurea
CID 25054985
N-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-propan-2-yloxypyridine-3-carboxamide
CID 74422312
N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide
CID 54056567
[4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate
CID 25055227
N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-propan-2-yloxypyridine-3-carboxamide
CID 66814044
4-(4-hydroxyphenyl)-N-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 18475734
4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 59505995
N-[(2R)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-pyrrol-1-ylbenzamide
CID 54551314
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide (CID 25054984) is N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)N[C@@H]2COc3cccc(N4CCN(C)CC4)c3C2)cc1.
What is the InChIKey of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide?
The InChIKey is NGIINLJEVZRKSG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(2)30-20-9-7-18(8-10-20)24(28)25-19-15-21-22(5-4-6-23(21)29-16-19)27-13-11-26(3)12-14-27/h4-10,17,19H,11-16H2,1-3H3,(H,25,28)/t19-/m0/s1.
What are the key properties of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide?
N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide has a molecular weight of 409.53 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 25054984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).